Abruquinone A
PubChem CID: 172847
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| Compound Synonyms | Abroquinone A, 71593-10-7, 5-[(3S)-6,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 5-(3,4-dihydro-6,7-dimethoxy-2H-1-benzopyran-3-yl)-2,3-dimethoxy-, (S)-, 5-((3S)-6,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione, DTXSID70992145, AKOS040747738, 5-(6,7-Dimethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(C2CCC3CCCCC3C2)C1 |
| Deep Smiles | COC=COC))C=O)C=CC6=O)))[C@H]COccC6)cccc6)OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1CCC(O)C(C2COC3CCCCC3C2)C1 |
| Classyfire Subclass | Isoflavanquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(3S)-6,7-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 | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILLAZKQERSVUDX-LLVKDONJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.221 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.261 |
| Synonyms | abruquinone-a |
| Esol Class | Soluble |
| Functional Groups | COC1=C(OC)C(=O)C(C)=CC1=O, cOC |
| Compound Name | Abruquinone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| 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 | -3.2380136307692315 |
| Inchi | InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3/t11-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC |
| 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 Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all