2-[1-[5-[1-(2-Hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenoxy]-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 90477413
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC(CC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1 |
| Np Classifier Class | Open-chained neoflavonoids |
| Deep Smiles | C=CCcccccc6O)))))))cccOCCC=CC=O)C=CC6=O)))OC))))))C))cccccc6))))))))ccc6OC))))OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC(O)C(CC(OC2CCCC(CC3CCCCC3)C2)C2CCCCC2)C1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[1-[5-[1-(2-hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenoxy]-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H32O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(CC(Oc2cccc(Cc3ccccc3)c2)c2ccccc2)=C1 |
| Inchi Key | IHOXKYWFPSIUHB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | dalcriodain |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, COC1=CC(=O)C(C)=CC1=O, cO, cOC |
| Compound Name | 2-[1-[5-[1-(2-Hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenoxy]-1-phenylpropan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Exact Mass | 540.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H32O7/c1-6-22(23-14-10-11-15-26(23)34)25-17-32(31(39-5)19-29(25)37-3)40-33(21-12-8-7-9-13-21)20(2)24-16-28(36)30(38-4)18-27(24)35/h6-20,22,33-34H,1H2,2-5H3 |
| Smiles | CC(C1=CC(=O)C(=CC1=O)OC)C(C2=CC=CC=C2)OC3=C(C=C(C(=C3)C(C=C)C4=CC=CC=C4O)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9788185042114