Cyclosadol
PubChem CID: 12312851
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| Compound Synonyms | Cyclosadol, 24-Methylcycloart-23-en-3b-ol, 15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-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 | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | C/C=CCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))O)))))))))))))C)))))C))))/CC)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Zea mays (sweet corn). Cyclosadol is found in cereals and cereal products, fats and oils, and corn. |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-[(E)-5,6-dimethylhept-4-en-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 | 10.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | BTLJUKNIXFTSMI-ZVBGSRNCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 24-Methylcycloart-23-en-3b-ol, Cyclosadol (24-methyl-23-dehydrocycloartanol) Acetate, Cyclosadol (24-methyl-23-dehydrocycloartanol) acetate, cyclosadol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CO |
| Compound Name | Cyclosadol |
| Kingdom | Organic compounds |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+ |
| Smiles | CC(C)/C(=C/CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Sambucus Wightiana (Plant) Rel Props:Reference:ISBN:9788172363093 - 3. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all