Kaur-15-en-17-ol
PubChem CID: 3082069
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| Compound Synonyms | Kaur-15-en-17-ol, Ent-kaur-15-en-17-ol, 14696-33-4, [(4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol, DTXSID90932982, ((4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo(11.2.1.01,10.04,9)hexadec-14-enyl)methanol, DTXCID501361658 |
|---|---|
| Ghose Rule | True |
| 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)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OCC=CCC[C@@H]5CC[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,9R,10S,13S)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O |
| Scaffold Graph Node Bond Level | C1=CC23CCC4CCCCC4C2CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYNLGAZDLCEGRX-GTZPUNCASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -5.442 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.534 |
| Synonyms | ent-kaur-15-en-17-ol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Kaur-15-en-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.122045 |
| Inchi | InChI=1S/C20H32O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12,14,16-17,21H,4-11,13H2,1-3H3/t14-,16+,17-,19+,20?/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CCC34[C@H]2CC[C@@H](C3)C(=C4)CO)(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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