Amasterol
PubChem CID: 74951786
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| Compound Synonyms | Amasterol, CHEBI:191983, DTXSID601256668, (3I(2),20I(3/4))-Ergosta-5,7,24(28)-triene-3,20-diol, 17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 85643-78-3 |
|---|---|
| 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)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCCCCC=CC=CC6CCCC6CCC5CCCC=C)CC)C)))))O)C))))))C))))))))C6))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from Amaranthus viridis (calalu). Amasterol is found in green vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Ergostane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2=C1 |
| Inchi Key | VRCVXRWYXYWACO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Amasterol, amasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC1=CC=C(C)CC1, CO |
| Compound Name | Amasterol |
| Kingdom | Organic compounds |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H44O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,18,21,23-25,29-30H,3,9-17H2,1-2,4-6H3 |
| Smiles | CC(C)C(=C)CCC(C)(C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)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 Amaranthus Viridis (Plant) Rel Props:Reference:ISBN:9788185042114