8-epi-Dictamnol
PubChem CID: 91746513
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| Compound Synonyms | 8-epi-Dictamnol, FIZZAWTVIDYQPI-HTAVTVPLSA-N |
|---|---|
| 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 | CC1CCCCC2CCCC12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CCCC=CCC7CC[C@@]5C)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC2CCCC12 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O |
| Scaffold Graph Node Bond Level | C=C1CCC=CC2CCCC12 |
| Inchi Key | FIZZAWTVIDYQPI-HTAVTVPLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 8-epi-dictamnol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=CC, CO |
| Compound Name | 8-epi-Dictamnol |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10?,11?,12-/m1/s1 |
| Smiles | C[C@]1(CCC2C1C=CCCC2=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pleiospermium Alatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712273 - 2. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886964