Soyasapogenol A
PubChem CID: 12442849
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| Compound Synonyms | Soyasapogenol A, 508-01-0, SOYASAPOGENOL A(P), soyasapogenol-A, UNII-43T6J3O9WL, 43T6J3O9WL, CHEBI:62440, 3beta,21beta,22beta,24-tetrahydroxyolean-12-ene, Olean-12-ene-3,21,22,23-tetrol, (3beta,21beta,22beta)-olean-12-ene-3,21,22,24-tetrol, (3beta,4beta,21beta,22beta)-olean-12-ene-3,21,22,23-tetrol, Olean-12-ene-3,21,22,23-tetrol, (3beta,4beta,21beta,22beta)-, (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol, Soyasapogenol M4, OLEAN-12-ENE-3.BETA.,21.BETA.,22.BETA.,24-TETROL, OLEAN-12-ENE-3,21,22,23-TETROL, (3.BETA.,4.BETA.,21.BETA.,22.BETA.)-, DTXSID00965029, Soyasapogenin A, Olean-12-ene-3,21,22,23-tetrol, (3ss,4ss,21ss,22ss)-, Olean-12-ene-3ss,21ss,22ss,24-tetrol (8CI), Soyasapogenol A (6CI,7CI), (3ss,4ss,21ss,22ss)-Olean-12-ene-3,21,22,23-tetrol, Soyasapogenol A (Standard), SCHEMBL828826, CHEMBL1762006, HY-N6073R, DTXCID901392706, HY-N6073, AKOS032945989, FS65704, DA-77953, MS-28813, CS-0032501, C17419, G12203, OLEAN-12-ENE-3BETA,21BETA,22BETA,24-TETROL, Q27131898, (3R,4S,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-(Hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,10-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| 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]6CC=C[C@@]6C)CC[C@@][C@H]6CC[C@H][C@H]6O))O))C)C))))C)))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | CDDWAYFUFNQLRZ-KJVHGCRFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | soyasapogenol a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Soyasapogenol A |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,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([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O |
| 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 Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18361499 - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7586062