Cannabistilbene I
PubChem CID: 146349
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cannabistilbene I, 91925-76-7, DMMBD, C37HLY2WCW, 3,4'-Dihydroxy-5-methoxy-3'-(3-methylbut-2-enyl)dihydrostilbene, DTXSID10238791, 4-(2-(3-Hydroxy-5-methoxyphenyl)ethyl)-2-(3-methyl-2-butenyl)phenol, 4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-(3-methylbut-2-enyl)phenol, Phenol, 4-(2-(3-hydroxy-5-methoxyphenyl)ethyl)-2-(3-methyl-2-butenyl)-, 4-(2-(3-HYDROXY-5-METHOXYPHENYL)ETHYL)-2-(3-METHYL-2-BUTEN-1-YL)PHENOL, PHENOL, 4-(2-(3-HYDROXY-5-METHOXYPHENYL)ETHYL)-2-(3-METHYL-2-BUTEN-1-YL)-, UNII-C37HLY2WCW, DTXCID60161282, RDA92576 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccCCcccccc6)CC=CC)C)))))O)))))))ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-(3-methylbut-2-enyl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O3 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Inchi Key | PPIQDICARGCSMB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cannabistilbene i, cannabistilbene-i, cannabistilbene-i and ii |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Cannabistilbene I |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| 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/C20H24O3/c1-14(2)4-8-17-10-15(7-9-20(17)22)5-6-16-11-18(21)13-19(12-16)23-3/h4,7,9-13,21-22H,5-6,8H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)OC)O)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:ISBN:9788172363130; ISBN:9788185042114