Abruquinone B
PubChem CID: 3009614
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| Compound Synonyms | Abruquinone B, DTXSID80904835, 71593-09-4, 2,3-dimethoxy-5-[(3S)-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl]cyclohexa-2,5-diene-1,4-dione, 2,3-dimethoxy-5-((3S)-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione, CHEMBL1172215, DTXCID001333951, 2,3-dimethoxy-5-[(3S)-6,7,8-trimethoxychroman-3-yl]-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 5-[(3S)-3,4-dihydro-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COC=COC))C=O)C=CC6=O))[C@H]COccC6)cccc6OC)))OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1CCC(O)C(C2COC3CCCCC3C2)C1 |
| Classyfire Subclass | Isoflavanquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2,3-dimethoxy-5-[(3S)-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl]cyclohexa-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 | C20H22O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZOHVRDKXUMVIU-LLVKDONJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.964 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.958 |
| Synonyms | abruquinone-b |
| Esol Class | Soluble |
| Functional Groups | COC1=C(OC)C(=O)C(C)=CC1=O, cOC |
| Compound Name | Abruquinone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| 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 | -3.3270770285714297 |
| Inchi | InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C[C@H](CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 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: