Soyasapogenol B
PubChem CID: 115012
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| Compound Synonyms | Soyasapogenol B, 595-15-3, soyasapogenin B, SOYASAPOGENOL B(P), 24-hydroxysophoradiol, soyasapogenol-B, SOYASAPOGENOL I, UNII-1EZ10D7E2F, SOYASAPOGENIN, 1EZ10D7E2F, CHEBI:9209, (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol, 6118-01-0, DTXSID10276153, (3beta,22beta)-olean-12-ene-3,22,24-triol, Olean-12-ene-3,22,23-triol, (3beta,4beta,22beta)-, 4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol, Soyasapogenol M2, SCHEMBL398310, CHEMBL1762007, DTXCID40227496, YOQAQNKGFOLRGT-UXXABWCISA-N, HY-N6074, Soyasapogenol B, >=98% (HPLC), AKOS032962063, FS42669, 1ST40383, DA-58023, MS-28400, OLEAN-12-EN-3beta,22beta,24-TRIOL, OLEAN-12-ENE-3beta,22beta,24-TRIOL, CS-0032502, 3beta,22beta,24-TRIHYDROXYOLEAN-12-ENE, C08980, OLEAN-12-EN-3.BETA.,22.BETA.,24-TRIOL, Olean-12-ene-3,22,24-triol, (3beta,22beta)-, OLEAN-12-ENE-3.BETA.,22.BETA.,24-TRIOL, (3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol, 3.BETA.,22.BETA.,24-TRIHYDROXYOLEAN-12-ENE, Q27108312, OLEAN-12-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]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Description | Soyasapogenol b-1, also known as 24-hydroxysophoradiol, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Soyasapogenol b-1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Soyasapogenol b-1 can be synthesized from oleanane. Soyasapogenol b-1 is also a parent compound for other transformation products, including but not limited to, soyasapogenol B 3-O-beta-glucuronide, soyasaponin III, and soyasaponin I. Soyasapogenol b-1 can be found in soy bean, which makes soyasapogenol b-1 a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P29477 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOQAQNKGFOLRGT-UXXABWCISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.683 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.349 |
| Synonyms | 24-Hydroxysophoradiol, Soyasapogenol-b, (3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol, (3Β,4β,22β)-olean-12-ene-3,22,23-triol, 3beta,22beta,24-Trihydroxyolean-12-ene, 3Β,22β,24-trihydroxyolean-12-ene, Olean-12-en-3beta,22beta,24-triol, Olean-12-en-3β,22β,24-triol, Olean-12-ene-3beta,22beta,24-triol, Olean-12-ene-3β,22β,24-triol, Soyasapogenin b, Soyasapogenol I, Soyasapogenol B, soyasapogenol b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Soyasapogenol B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.0029074000000024 |
| 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/h8,20-24,31-33H,9-18H2,1-7H3/t20-,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[C@H]5O)(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 |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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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
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FOUND_INto/from Meconopsis Aculeata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22908560 - 30. Outgoing r'ship
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FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
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FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8904828 - 42. Outgoing r'ship
FOUND_INto/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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