(2Z)-2-[(2Z)-1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID: 10007411
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| Compound Synonyms | CHEMBL523383, SCHEMBL3064769 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-2-[(2Z)-1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZVYXDUSVXNKLC-IDDWGTJGSA-N |
| Fcsp3 | 0.0 |
| Logs | -5.841 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.577 |
| Compound Name | (2Z)-2-[(2Z)-1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.757176800000002 |
| Inchi | InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H/b29-25-,30-26- |
| Smiles | C1=CC(=C(C=C1/C(=C\2/OC3=C(C2=O)C=CC(=C3)O)/C(=C/4\OC5=C(C4=O)C=CC(=C5)O)/C6=CC(=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all