Stenocereol
PubChem CID: 86035860
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| Compound Synonyms | Stenocereol, (4-methoxybutyl)-Cyclohexane, CHEBI:175327, 14a-Methyl-5a-cholesta-8,24-diene-3b,6a-diol, 10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol |
|---|---|
| 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 | Cholestane steroids |
| Deep Smiles | OCCCCCC6)CO)CC=C6CCCC6C)CCC5CCCC=CC)C)))))C))))))C)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Stenocereus thurberi (organ pipe cactus). Stenocereol is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,13,14-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46O2 |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | BHMYRYNHHQYGTN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (4-Methoxybutyl)-cyclohexane, (4-methoxybutyl)cyclohexane, 1-Methoxy-4-cyclohexylbutane, 14a-Methyl-5a-cholesta-8,24-diene-3b,6a-diol, Cyclohexane, (4-methoxybutyl)-, (4-Methoxybutyl)cyclohexane, stenocereol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Stenocereol |
| Kingdom | Organic compounds |
| Exact Mass | 414.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3 |
| Smiles | CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholesterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006