(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 12305110
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| Compound Synonyms | Pseudotaraxasterol, 464-98-2, EX-A6771, HY-N1555, AKOS040762231, FS-9898, CS-0017104, 20-Taraxasten-3-ol, psi-Taraxasterol, -Taraxasterol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=CC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGFFRJBGMSPDMS-ZJJHUPNDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.463 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.027 |
| Synonyms | calendol, gamma-taraxasterol, pseudotaraxasterol, psi-taraxasterol, γ-taraxasterol, ψ-taraxasterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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 | -8.086419800000002 |
| Inchi | InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)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 Acrocarpus Fraxinifolius (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Canarium Strictum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788172360481 - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Reference:ISBN:9788185042145 - 11. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362133 - 12. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133 - 13. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
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FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172363130 - 18. Outgoing r'ship
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FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
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FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172363093 - 30. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 31. Outgoing r'ship
FOUND_INto/from Verbesina Encelioides (Plant) Rel Props:Reference:ISBN:9788185042084