Canniprene
PubChem CID: 53439651
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| Compound Synonyms | Canniprene, 70677-47-3, 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methyl-2-butenyl)phenol, CHEMBL4082457, 95QD8NF292, 3-(3-Hydroxy-5-methoxyphenethyl)-6-methoxy-2-(3-methylbut-2-en-1-yl)phenol, 3-(2-(3-Hydroxy-5-methoxyphenyl)ethyl)-6-methoxy-2-(3-methyl-2-buten-1-yl)phenol, Phenol, 3-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-6-methoxy-2-(3-methyl-2-buten-1-yl)-, Phenol, 3-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-6-methoxy-2-(3-methyl-2-butenyl)-, starbld0003702, UNII-95QD8NF292, SCHEMBL12954547, DTXSID30702065, VCA67747, BDBM50251240, AKOS032961794, FS-8983, 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol, CS-0023789 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccCCcccccc6CC=CC)C)))))O))OC))))))))ccc6)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-6-methoxy-2-(3-methylbut-2-enyl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Inchi Key | NGQFSSVGVDXEOE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | canniprene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Canniprene |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O4/c1-14(2)5-9-19-16(8-10-20(25-4)21(19)23)7-6-15-11-17(22)13-18(12-15)24-3/h5,8,10-13,22-23H,6-7,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)OC)CCC2=CC(=CC(=C2)OC)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/28165233