24-Methyl-24-methoxycycloartanol
PubChem CID: 101280214
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| Compound Synonyms | 24-Methyl-24-methoxycycloartanol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | COCCC)C))CC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | 24-methyl-24-methoxycycloartanol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methyl-24-methoxycycloartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methyl-24-methoxycycloartanol can be found in rice, which makes 24-methyl-24-methoxycycloartanol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-methoxy-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H56O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | KJZFRJMMSQEEPG-FFMUYPJPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 24-methyl-24-methoxycycloartanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | 24-Methyl-24-methoxycycloartanol |
| Kingdom | Organic compounds |
| Exact Mass | 472.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 472.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(C)(C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all