13(16),14-Labdien-8-ol
PubChem CID: 91747131
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| Compound Synonyms | QOHASKVMQCQLLB-PELKOZEMSA-N, 13(16),14-Labdien-8-ol |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CC=C)CC[C@@H][C@H]C)CO)CC[C@@]6C)CCCC6C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,4aS)-3,4a,8,8-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | QOHASKVMQCQLLB-PELKOZEMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 13(16),14-labdien-8-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC(=C)C, CO |
| Compound Name | 13(16),14-Labdien-8-ol |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| 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/C20H34O/c1-7-14(2)9-10-16-15(3)17(21)13-18-19(4,5)11-8-12-20(16,18)6/h7,15-18,21H,1-2,8-13H2,3-6H3/t15-,16+,17?,18?,20-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@]2(CCCC(C2CC1O)(C)C)C)CCC(=C)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 Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1226964 - 2. Outgoing r'ship
FOUND_INto/from Pinus Canariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200007/08)15:4<266::aid-ffj908>3.0.co;2-e