Obacunone
PubChem CID: 119041
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| Compound Synonyms | Obacunone, 751-03-1, OBACUNON, Casimirolide, Obacunoic acid, eta-lactone, AI3-37934, CCRIS 8657, CHEBI:7713, (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione, (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione, Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)-, 2-isopropenyl-5-methyl-furo[3,2-f]benzofuran-4,8-dione, 2-isopropenyl-5-methyl-furo(3,2-f)benzofuran-4,8-dione, (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo(9.9.0.02,4.02,8.012,18)icos-13-ene-5,15,20-trione, MFCD00075888, Obacunone (Standard), MLS002473187, SCHEMBL564187, CHEMBL404140, HY-N0428R, DTXSID20996592, HMS2198M14, EX-A4868, HY-N0428, s3784, AKOS015897086, CCG-269280, FO65314, NCGC00247493-01, AC-34270, AS-56011, SMR001397279, CS-0008951, C08775, Q27107562, Z3234884793, 8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepine-3,10,12(1H,5aH,10aH)-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CC=C[C@][C@H]CO7)C)C))CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., Q962Y6, Q96QE3, Q99685 |
| Iupac Name | (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAYJEFRPIKEYBL-OASIGRBWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.747 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.139 |
| Synonyms | obacunone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(=O)C=CC, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | Obacunone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.694939012121214 |
| Inchi | InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 19. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 20. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042145 - 21. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089 - 24. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788172360481 - 26. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 42. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 47. Outgoing r'ship
FOUND_INto/from Naringi Crenulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 48. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Reference:ISBN:9788185042138 - 71. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all