4-(3-methylbut-2-enyl)-6-[(E)-3-phenylprop-2-enyl]benzene-1,3-diol
PubChem CID: 14630590
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Cinnamoyl phenols |
| Deep Smiles | CC=CCcccC/C=C/cccccc6)))))))))ccc6O)))O)))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Classyfire Subclass | Cinnamylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3-methylbut-2-enyl)-6-[(E)-3-phenylprop-2-enyl]benzene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O2 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)Cc1ccccc1 |
| Inchi Key | RCSFMPXDKAMTJI-RMKNXTFCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | eryvariestyrene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, cO |
| Compound Name | 4-(3-methylbut-2-enyl)-6-[(E)-3-phenylprop-2-enyl]benzene-1,3-diol |
| Exact Mass | 294.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O2/c1-15(2)11-12-18-13-17(19(21)14-20(18)22)10-6-9-16-7-4-3-5-8-16/h3-9,11,13-14,21-22H,10,12H2,1-2H3/b9-6+ |
| Smiles | CC(=CCC1=C(C=C(C(=C1)C/C=C/C2=CC=CC=C2)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145