Soyasapogenol D
PubChem CID: 46173903
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| Compound Synonyms | Soyasapogenol D, 65892-76-4, UNII-22HBQ1HBAP, 22HBQ1HBAP, (3S,4S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol, SoyasapogenolD, CHEBI:81077, HY-N8162, AKOS040760719, DA-58025, CS-0140227, C17423, Q27155034, OLEAN-13(18)-ENE-3,23-DIOL, 22-METHOXY-, (3beta,4beta,22beta)-, OLEAN-13(18)-ENE-3,23-DIOL, 22-METHOXY-, (3.BETA.,4.BETA.,22.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CO[C@@H]CCC)C)CC=C[C@]CC[C@@]%106C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H][C@]6C)CO)))O |
| 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 | 876.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAQZKPHHLRTVCY-ZHRKTGFNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.935483870967742 |
| Logs | -5.023 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.033 |
| Synonyms | soyasapogenol d |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC |
| Compound Name | Soyasapogenol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.175074800000003 |
| Inchi | InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/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)OC)(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 Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138