Soyasapogenol F
PubChem CID: 46173902
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| Compound Synonyms | Soyasapogenol F, Soyasapogenol B1, UNII-R025Q13ZTK, R025Q13ZTK, 104033-83-2, CHEBI:81075, DTXSID10908760, Olean-13(18)-ene-3,22,23-triol, C17421, Q27155032, OLEAN-13(18)-ENE-3,22,23-TRIOL, (3beta,4beta,22beta)-, OLEAN-13(18)-ENE-3,22,23-TRIOL, (3.BETA.,4.BETA.,22.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CCC=C[C@]CC[C@@]%106C))))C)[C@H]O)CCC6)C)C))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 |
| Inchi Key | FAQHDLWADGCEMS-ZMNQYPNASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | soyasapogenol b1, soyasapogenol f |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Soyasapogenol F |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| 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 |
| Inchi | InChI=1S/C30H50O3/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/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C)C)(C)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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