Cannabistilbene II
PubChem CID: 6439895
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| Compound Synonyms | Cannabistilbene II, 91865-42-8, 2',3-Dihydroxy-3',4',5-trimethoxydihydrostilbene, 3-[(E)-2-(5-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethenyl]-2,6-dimethoxyphenol, 3,3'-Dihydroxy-2',4',5-trimethoxydihydrostilbene, 3-((E)-2-(5-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethenyl)-2,6-dimethoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | COC=CC/C=C/cccccc6OC)))O))OC))))))))CC=C6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-2-(5-hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)ethenyl]-2,6-dimethoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O5 |
| Scaffold Graph Node Bond Level | C1=CCC(C=Cc2ccccc2)C=C1 |
| Inchi Key | LIAAUPRCZCWDAE-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cannabistilbene ii, cannabistilbene-ii |
| Esol Class | Soluble |
| Functional Groups | COC1=CCCC(O)=C1, c/C=C/C, cO, cOC |
| Compound Name | Cannabistilbene II |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H20O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)16(19)17(12)22-3/h4-7,9-11,18-19H,8H2,1-3H3/b5-4+ |
| Smiles | COC1=C(C(=C(C=C1)/C=C/C2CC(=CC(=C2)OC)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042114