alpha-Amyrin acetate
PubChem CID: 92842
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| Compound Synonyms | Amyrin acetate, alpha-Amyrin acetate, alpha-Amyrenyl acetate, 863-76-3, UNII-266N1630AL, .alpha.-Amyrin acetate, .alpha.-Amyrenyl acetate, 266N1630AL, NSC 160881, .ALPHA.-ACETYLAMYRIN, Urs-12-en-3beta-ol(acetate), .ALPHA.-AMYRINONE ACETATE, 3-O-ACETYL-.ALPHA.-AMYRIN, .ALPHA.-AMYRIN ACETATE [MI], NSC-160881, [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate, Urs-12-en-3beta-ol, acetate, Acetate(3beta)-Urs-12-en-3-ol, -myrin acetate, a-Amyrin acetate, a-Amyrin acetic acid, alpha-Amyrin acetic acid, ALPHA-ACETYLAMYRIN, ALPHA-AMYRINONE ACETATE, CHEMBL471754, SCHEMBL3486683, 3-O-ACETYL-ALPHA-AMYRIN, CHEBI:179068, HY-N2842, AKOS032946066, FS-9107, Urs-12-en-3-ol, acetate, (3beta)-, DA-50351, CS-0023417, Q27254056, 4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDXDFWBZZQHDRO-NSTYLNEOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.90625 |
| Logs | -7.213 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.207 |
| Synonyms | alpha amyrin acetate, alpha-amyrin acetate, alpha-amyrin-acetate, amyrin acetate, α-amyrin aceate, α-amyrin acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | alpha-Amyrin acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.649749200000002 |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acmella Paniculata (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Aconitum Kamtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Actinidia Kolomikta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ageratina Riparia (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ardisia Thyrsiflora (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Aristolochia Tagala (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 14. Outgoing r'ship
FOUND_INto/from Artemisia Roxburghiana (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference:ISBN:9788185042053 - 16. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Astilbe Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Blainvillea Acmella (Plant) Rel Props:Reference:ISBN:9788185042084 - 20. Outgoing r'ship
FOUND_INto/from Blumea Lacera (Plant) Rel Props:Reference:ISBN:9780387706375 - 21. Outgoing r'ship
FOUND_INto/from Boronella Koniambiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 24. Outgoing r'ship
FOUND_INto/from Bursera Penicillata (Plant) Rel Props:Reference:ISBN:9770972795006 - 25. Outgoing r'ship
FOUND_INto/from Canarium Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042145 - 27. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9788185042114 - 28. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536 - 30. Outgoing r'ship
FOUND_INto/from Centaurea Horrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 32. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788185042145 - 33. Outgoing r'ship
FOUND_INto/from Coreopsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Reference:ISBN:9788171360536 - 35. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Decalepis Arayalpathra (Plant) Rel Props:Reference:ISBN:9770972795006 - 37. Outgoing r'ship
FOUND_INto/from Dendrophthoe Elastica (Plant) Rel Props:Reference:ISBN:9770972795006 - 38. Outgoing r'ship
FOUND_INto/from Diospyros Ebenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Diploknema Butyracea (Plant) Rel Props:Reference:ISBN:9770972795006 - 40. Outgoing r'ship
FOUND_INto/from Dipteronia Dyeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Dodonaea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Echinops Echinatus (Plant) Rel Props:Reference:ISBN:9788185042145 - 43. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference:ISBN:9788185042145 - 45. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Reference:ISBN:9788185042114 - 46. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Reference:ISBN:9788172362300 - 47. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 49. Outgoing r'ship
FOUND_INto/from Ficus Sarmentosa (Plant) Rel Props:Reference:ISBN:9788185042145 - 50. Outgoing r'ship
FOUND_INto/from Finlaysonia Obovata (Plant) Rel Props:Reference:ISBN:9788185042138 - 51. Outgoing r'ship
FOUND_INto/from Garcinia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Gouania Microcarpa (Plant) Rel Props:Source_db:npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Hydrocotyle Javanica (Plant) Rel Props:Reference:ISBN:9770972795006 - 56. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Ichnocarpus Frutescens (Plant) Rel Props:Reference:ISBN:9788185042138 - 58. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Koompassia Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:ISBN:9780387706375 - 63. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375 - 65. Outgoing r'ship
FOUND_INto/from Manilkara Hexandra (Plant) Rel Props:Reference:ISBN:9788172361150 - 66. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 67. Outgoing r'ship
FOUND_INto/from Maytenus Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Maytenus Loeseneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Reference:ISBN:9780387706375 - 73. Outgoing r'ship
FOUND_INto/from Mollinedia Costaricensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Reference:ISBN:9770972795006 - 75. Outgoing r'ship
FOUND_INto/from Murraya Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Odontites Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Ongokea Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Blumeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Pancratium Zeylanicum (Plant) Rel Props:Reference:ISBN:9788172362461 - 81. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9770972795006 - 83. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 85. Outgoing r'ship
FOUND_INto/from Phalaenopsis Aphrodite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Phlomoides Hamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Physalis Solanaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Plectranthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Pluchea Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Plumeria Alba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053; ISBN:9789327275590 - 91. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:ISBN:9788172361150 - 92. Outgoing r'ship
FOUND_INto/from Podocarpus Salignus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 93. Outgoing r'ship
FOUND_INto/from Podolepis Longipedata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 94. Outgoing r'ship
FOUND_INto/from Prosopis Ruscifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 96. Outgoing r'ship
FOUND_INto/from Psychotria Bahiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 97. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 98. Outgoing r'ship
FOUND_INto/from Sarcostemma Acidum (Plant) Rel Props:Reference:ISBN:9788185042053 - 99. Outgoing r'ship
FOUND_INto/from Saussurea Gossypiphora (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145 - 100. Outgoing r'ship
FOUND_INto/from Schistostephium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 101. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 102. Outgoing r'ship
FOUND_INto/from Sideritis Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 103. Outgoing r'ship
FOUND_INto/from Sindora Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 104. Outgoing r'ship
FOUND_INto/from Siphocampylus Verticillatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 105. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Reference:ISBN:9788185042114 - 106. Outgoing r'ship
FOUND_INto/from Spilanthes Acmella (Plant) Rel Props:Reference:ISBN:9788172363093 - 107. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Reference:ISBN:9780387706375 - 108. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 109. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 110. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9770972795006 - 111. Outgoing r'ship
FOUND_INto/from Uvaria Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 112. Outgoing r'ship
FOUND_INto/from Vepris Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 113. Outgoing r'ship
FOUND_INto/from Veratrum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 114. Outgoing r'ship
FOUND_INto/from Viburnum Chingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 115. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 116. Outgoing r'ship
FOUND_INto/from Wrightia Arborea (Plant) Rel Props:Reference:ISBN:9788172361150 - 117. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiriquinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all