Nopol
PubChem CID: 31408
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| Compound Synonyms | Nopol, 128-50-7, Nopol (terpene), Homomyretenol, Homomyrtenol, Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, NSC 1284, EINECS 204-890-3, 6,6-Dimethyl-2-norpinene-2-ethanol, 6,6-Dimethyl-2-(2-hydroxyethyl)-2-norpinene, 2-NORPINENE-2-ETHANOL, 6,6-DIMETHYL-, AI3-14379, 6,6-Dimethylbicyclo-(3.1.1)-2-heptene-2-ethanol, Bicyclo(3.1.1)hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol, DTXSID10861780, 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol, 2-Norpinene-2-ethanol,6-dimethyl-, XK8HU7WJQC, NOPOL [MI], Bicyclo[3.1.1]hept-2-ene-2-ethanol,6-dimethyl-, UNII-XK8HU7WJQC, 2-(6,6-dimethyl-2-bicyclo(3.1.1)hept-2-enyl)ethanol, 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethanol, 2-(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)ethan-1-ol, 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethan-1-ol, MFCD00075187, 10Hydroxymethylene2pinene, 6,6Dimethyl2norpinene2ethanol, SCHEMBL114153, CHEMBL257332, 2Norpinene2ethanol, 6,6dimethyl, DTXCID00810661, NSC1284, 6,6Dimethylbicyclohept2ene2ethanol, MFCD00066419, NSC404962, AKOS000119428, 2Hydroxyethyl6,6dimethylbicyclohept2ene, 6,6Dimethyl2(2hydroxyethyl)2norpinene, SB45274, SY104400, DB-069267, 6,6Dimethylbicyclo(3.1.1)2heptene2ethanol, NS00079537, EN300-20426, Bicyclo(3.1.1)hept2ene2ethanol, 6,6dimethyl, 6,6-dimethylbicyclo-[3.1.1]hept-2-ene-2-ethanol, Bicyclo3.1.1hept-2-ene-2-ethanol, 6,6-dimethyl-, Q27293876, (1R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol, 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethanol # |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | OCCC=CCCCC6C4C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | (-)-nopol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (-)-nopol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (-)-nopol is a sweet, balsamic, and citrus tasting compound found in carrot, rosemary, and wild carrot, which makes (-)-nopol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethanol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROKSAUSPJGWCSM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6,6-Dimethyl-2-norpinene-2-ethanol, 8CI, 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol, 9CI, FEMA 3938, Homomyrtenol, Nopol, nopol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Nopol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0635368 |
| Inchi | InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3 |
| Smiles | CC1(C2CC=C(C1C2)CCO)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681 - 2. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681 - 3. Outgoing r'ship
FOUND_INto/from Anthemis Cotula (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16359681 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all