(3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol
PubChem CID: 5319735
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| Compound Synonyms | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CCCCCCCCCCC5C)CC=CC6CCCC6C)CCCC6C))O)))))))))))))C)))))C))))C))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Lycopersicon esculentum (tomato) seeds. (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol is found in garden tomato. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(5,6-dimethylheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWPXYRKVJLBSQU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -7.077 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.273 |
| Synonyms | 24-methyl-31-norlanost-9(11)-enol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.165819 |
| Inchi | InChI=1S/C30H52O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19-24,26-27,31H,9-13,15-18H2,1-8H3 |
| Smiles | CC1C2CCC3C(=CCC4(C3(CCC4C(C)CCC(C)C(C)C)C)C)C2(CCC1O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788172361150 - 7. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients