Lycopersiconol
PubChem CID: 4097385
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lycopersiconol, 1-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone, 1-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanone, 20745-29-3, CHEBI:189932 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | OCCCCCC6)CCCC6CCCC6CCC5C=O)C)))O))))C)))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Isolated from Lycopersicon esculentum (tomato). Lycopersiconol is found in garden tomato. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Pregnane steroids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H34O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | FGDFFHLIMDMCJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Lycopersiconol, lycopersiconol |
| Substituent Name | Progestogin-skeleton, 20-oxosteroid, 16-hydroxysteroid, Oxosteroid, Hydroxysteroid, 3-hydroxysteroid, Cyclic alcohol, Secondary alcohol, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Lycopersiconol |
| Kingdom | Organic compounds |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3 |
| Smiles | CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Lycopersicum (Plant) Rel Props:Reference:ISBN:9788185042138