Lupeol Acetate
PubChem CID: 92157
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| Compound Synonyms | Lupeol acetate, 1617-68-1, Lupeyl acetate, 3-Acetyllupeol, LUPENYL ACETATE, 3-O-Acetyllupeol, Acetyllupeol, UNII-WJ3A89G0H6, CLERODOL ACETATE, EINECS 216-575-8, NSC 281806, LUPEOL ACETATE [MI], WJ3A89G0H6, CHEBI:69744, Lup-20(29)-en-3-ol, acetate, (3beta)-, Lup-20(29)-en-3-ol, acetate, (3.beta.)-, NSC-281806, 3.BETA.-OAC-20(29)-LUPENE, LUP-20(29)-EN-3.BETA.-YL ACETATE, 20(29)-Lupenol acetate, LUP-20(30)-EN-3.BETA.-OL, ACETATE, Lup-20(29)-en-3.beta.-ol, acetate, Lupeol acetic acid, Lupeyl acetic acid, [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate, MFCD00017362, SCHEMBL936136, CHEMBL453802, ODSSDTBFHAYYMD-YOJQYFTNSA-N, 3BETA-OAC-20(29)-LUPENE, Lup-20(29)-en-3beta-ol, acetate, AKOS040760532, FL65634, LMPR0106130002, MS-28664, HY-126114, LUP-20(29)-EN-3BETA-YL ACETATE, CS-0090571, LUP-20(30)-EN-3BETA-OL, ACETATE, NS00045939, C08630, Q27104976, [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate, 216-575-8, Acetic acid (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-eicosahydro-cyclopenta[a]chrysen-9-yl ester |
|---|---|
| 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)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODSSDTBFHAYYMD-YOJQYFTNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.90625 |
| Logs | -6.885 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.084 |
| Synonyms | lupenyl acetate, lupeo acetate, lupeol acetate, lupeyl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | Lupeol 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 | -9.131849200000001 |
| Inchi | InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)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 Lenticularis (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Allamanda Blanchetii (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788172361150 - 13. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Artocarpus Chama (Plant) Rel Props:Reference:ISBN:9770972795006 - 17. Outgoing r'ship
FOUND_INto/from Artocarpus Lacucha (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 18. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Reference:ISBN:9788185042145 - 21. Outgoing r'ship
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FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042145 - 33. Outgoing r'ship
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FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Reference:ISBN:9789327275590 - 92. Outgoing r'ship
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FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360818 - 94. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
FOUND_INto/from Manilkara Hexandra (Plant) Rel Props:Reference:ISBN:9788172361150 - 96. Outgoing r'ship
FOUND_INto/from Microglossa Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 97. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9788172361150 - 98. Outgoing r'ship
FOUND_INto/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 99. Outgoing r'ship
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FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 101. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788171360536 - 102. Outgoing r'ship
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FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Source_db:npass_chem_all - 116. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 117. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 118. Outgoing r'ship
FOUND_INto/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 119. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:ISBN:9788172363093 - 120. Outgoing r'ship
FOUND_INto/from Sarcostemma Acidum (Plant) Rel Props:Reference:ISBN:9788185042053 - 121. Outgoing r'ship
FOUND_INto/from Sarcostemma Brevistigma (Plant) Rel Props:Reference:ISBN:9780387706375 - 122. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 123. Outgoing r'ship
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FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 125. Outgoing r'ship
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FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 128. Outgoing r'ship
FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 130. Outgoing r'ship
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FOUND_INto/from Streblus Asper (Plant) Rel Props:Reference:ISBN:9780387706375 - 132. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 133. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9770972795006 - 134. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Tanacetum Praeteritum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference:ISBN:9788172363093 - 139. Outgoing r'ship
FOUND_INto/from Trachelospermum Lucidum (Plant) Rel Props:Reference:ISBN:9780387706375 - 140. Outgoing r'ship
FOUND_INto/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Vernonia Volkameriaefolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 142. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114