6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone
PubChem CID: 44257520
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| Compound Synonyms | Abruquinone C, 6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone, CHEBI:169313, LMPK12080056, 5-(6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(C2CCC3CCCCC3C2)C1 |
| Deep Smiles | COC=COC))C=O)C=CC6=O)))CCOccC6)cccc6OC)))OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1CCC(O)C(C2COC3CCCCC3C2)C1 |
| Classyfire Subclass | Isoflavanquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUJPNIDLVJQYEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.427 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.923 |
| Synonyms | abruquinone-c |
| Esol Class | Soluble |
| Functional Groups | COC1=C(OC)C(=O)C(C)=CC1=O, cO, cOC |
| Compound Name | 6-Hydroxy-7,8,3',4'-tetramethoxyisoflavanquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.104082644444445 |
| Inchi | InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3 |
| Smiles | COC1=C(C=C2CC(COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Fruticulosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Reference: