Soyasapogenol C
PubChem CID: 3083637
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| Compound Synonyms | Soyasapogenol C, Sapogenol C, 595-14-2, SoyasapogenolC, UNII-35SAU9R0QU, 35SAU9R0QU, SOYASAPOGENOL, (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol, DTXSID50208195, Oleana-12,21-diene-3,23-diol, (3beta,4beta)-, SCHEMBL1050504, CHEBI:81076, DTXCID70130686, HY-N8156, AKOS040760718, FS-7227, DA-58024, OLEANA-12,21-DIENE-3beta,24-DIOL, CS-0140214, C17422, E88772, OLEANA-12,21-DIENE-3.BETA.,24-DIOL, Q27155033, OLEANA-12,21-DIENE-3,23-DIOL, (3.BETA.,4.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids, Ursane and Taraxastane 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=C6))C)C))))C)))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C(=CCC4C5CCCCC5CCC34)C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNGUCOGHCJHFID-FLZFTVBESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.796 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.818 |
| Synonyms | soyasapogenol c |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CC=CC, CO |
| Compound Name | Soyasapogenol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| 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 | -7.6409144000000015 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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