[(1S,4R,9R,10S,13S)-5,5,9-trimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
PubChem CID: 101289568
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| 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 | Beyerane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | OC[C@@]CC[C@@H][C@@]C6)C=C7))CC[C@H][C@@]6C)CCCC6C)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 | 478.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4R,9R,10S,13S)-5,5,9-trimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O |
| Scaffold Graph Node Bond Level | C1=CC23CCC4CCCCC4C2CCC1C3 |
| Inchi Key | ZZMIOBAZLJMEDV-QQXMDYFESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-stach-15-en-17-ol, erythroxylol b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | [(1S,4R,9R,10S,13S)-5,5,9-trimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol |
| 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 |
| Inchi | InChI=1S/C20H32O/c1-17(2)7-4-8-18(3)15(17)6-10-20-12-11-19(13-20,14-21)9-5-16(18)20/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C=C4)CO)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279