Clovenol
PubChem CID: 91750143
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| Compound Synonyms | clovenol, ZCECGQRKYOENSP-YBVGDJDPSA-N, Q67879879 |
|---|---|
| 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 | C1CC2CCC3CCCC3(C1)C2 |
| Np Classifier Class | Clovane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC[C@]C[C@@]6C)CCC6CCC9))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCCC3(C1)C2 |
| Inchi Key | ZCECGQRKYOENSP-YBVGDJDPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | clovenol, clovenol3 |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Clovenol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-13(2)8-9-15-7-5-12(16)14(3,10-15)6-4-11(13)15/h11-12,16H,4-10H2,1-3H3/t11?,12-,14-,15+/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1)(CC[C@H]2O)CCC3(C)C |
| 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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331142 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 3. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074