12-Isopropyl-1,5,9-trimethyl-4,8,13-cyclotetradecatriene-1,3-diol
PubChem CID: 5367548
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| Compound Synonyms | 12-Isopropyl-1,5,9-trimethyl-4,8,13-cyclotetradecatriene-1,3-diol, 12-Isopropyl-1,5,9-trimethyl-4,8,13-cyclotetradecatriene-1,3-diol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=C/CC/C=CCO)CC/C=CCCC%14))CC)C)))))C)O)))))/C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z,8Z,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC=CCCCC=CCC1 |
| Inchi Key | RIVKDDXPCFBMOV-KEBCYCLUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4,8,13-duvatriene-1,3-diol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=CC, CO |
| Compound Name | 12-Isopropyl-1,5,9-trimethyl-4,8,13-cyclotetradecatriene-1,3-diol |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13- |
| Smiles | C/C/1=C/CC/C(=C\C(CC(/C=C\C(CC1)C(C)C)(C)O)O)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216