25-Methylgramisterol
PubChem CID: 85601429
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| Compound Synonyms | 25-Methylgramisterol, CHEBI:175444, 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| 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)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CCCCCCC5C)CCCC6=CCCC6C)CCCC6C))O)))))))))))))))))CCC=C)CC)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of bean (Phaseolus vulgaris) seeds. 25-Methylgramisterol is found in many foods, some of which are yellow wax bean, common bean, pulses, and green bean. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | KRMCRDNDVNGZDL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 25-Methylgramisterol, 25-methylgramisterol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | 25-Methylgramisterol |
| Kingdom | Organic compounds |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(9-10-20(2)28(4,5)6)23-13-14-25-22-11-12-24-21(3)27(31)16-18-30(24,8)26(22)15-17-29(23,25)7/h11,19,21,23-27,31H,2,9-10,12-18H2,1,3-8H3 |
| Smiles | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)(C)C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ergosterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all