Isoeuphorbetin
PubChem CID: 71438018
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| Compound Synonyms | Isoeuphorbetin, 50886-61-8, 50677-55-9, 8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one, CHEMBL5274343, 6,6',7,7'-Tetrahydroxy-5,8'-bi[2H-1-benzopyran]-2,2'-dione, ACA67755, HY-N7672, BDBM50614760, FS-8306, DA-54418, CS-0135175, 6,6',7,7'-Tetrahydroxy-2H,2'H-[5,8'-bichromene]-2,2'-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCCC2C2CCCC3CCC(C)CC32)C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6ccO)cO)ccc6oc=O)cc6)))))))))))O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCCC2C2CCCC3CCC(O)OC32)O1 |
| Classyfire Subclass | Biphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H10O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(-c3cccc4ccc(=O)oc34)cccc2o1 |
| Inchi Key | MCLQXBHUUFURBK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoeuphorbetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Isoeuphorbetin |
| Exact Mass | 354.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.038 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 354.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H |
| Smiles | C1=CC(=O)OC2=C(C(=C(C=C21)O)O)C3=C(C(=CC4=C3C=CC(=O)O4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042084