3beta-3-Lupanol
PubChem CID: 610269
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| Compound Synonyms | Lupan-3-ol, 3beta-3-Lupanol, SCHEMBL13384623, UBLNLUPLUKPSPP-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CCCCCCC5CCCCCC6C)CC%10)))C)CCCC6C)CCCC6C)C))O))))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Sorghum bicolor (sorghum). 3beta-3-Lupanol is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | UBLNLUPLUKPSPP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-beta-form-3-lupanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | 3beta-3-Lupanol |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3 |
| Smiles | CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C |
| 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 Sorghum Bicolor (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729