Soyasapogenol E
PubChem CID: 13632872
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| Compound Synonyms | Soyasapogenol E, 6750-59-0, soyasapogenol-E, UNII-413AYB79AH, 413AYB79AH, CHEBI:62444, Olean-12-en-22-one, 3,23-dihydroxy-, (3beta,4beta)-, (3beta)-3,24-dihydroxyolean-12-en-22-one, (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one, SCHEMBL396588, CHEMBL490989, 3beta,24-DIHYDROXYOLEAN-12-EN-22-ONE, C17420, 3.BETA.,24-DIHYDROXYOLEAN-12-EN-22-ONE, Q27131903, OLEAN-12-EN-22-ONE, 3,24-DIHYDROXY-, (3beta,4beta)-, OLEAN-12-EN-22-ONE, 3,23-DIHYDROXY-, (3.BETA.,4.BETA.)-, OLEAN-12-EN-22-ONE, 3,24-DIHYDROXY-, (3.BETA.,4.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCCC6=O)))C)C))))C)))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2C1CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3=CCC4C5CCCCC5CCC4C3CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNRBOAGVUNHDIL-LMZUXBMISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -4.891 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.117 |
| Synonyms | soyasapogenol e |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | Soyasapogenol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.788808200000003 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O |
| 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 Abies Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Diplopterygium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Euphrasia Genargentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042114 - 18. Outgoing r'ship
FOUND_INto/from Gueldenstaedtia Multiflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 19. Outgoing r'ship
FOUND_INto/from Ixeris Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Lysimachia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Medicago Polymorpha (Plant) Rel Props:Reference:ISBN:9788172362461 - 23. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788185042138 - 24. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Reference:ISBN:9788172362461 - 25. Outgoing r'ship
FOUND_INto/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pterolobium Hexapetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Remirea Maritima (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042138 - 33. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all