Variegatic acid
PubChem CID: 101967051
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| Compound Synonyms | Variegatic acid, C7PLL5BF8H, 20988-30-1, CHEMBL4636684, 2-(3,4-Dihydroxyphenyl)-2-((2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene)acetic acid, 2-(3,4-dihydroxyphenyl)-2-[(2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid, Benzeneacetic acid, alpha-(4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-3,4-dihydroxy-, Benzeneacetic acid, alpha-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene]-3,4-dihydroxy-, UNII-C7PLL5BF8H, CHEBI:220568, DTXSID301045343, alpha-[4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxofuran-2(5H)-ylidene]-3,4-dihydroxybenzeneacetic acid, BDBM50539389, Q15427950, delta2(5H),alpha-Furanacetic acid, alpha,4-bis(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-, (.ALPHA.E)-.ALPHA.-(4-(3,4-DIHYDROXYPHENYL)-3-HYDROXY-5-OXO-2(5H)-FURANYLIDENE)-3,4-DIHYDROXYBENZENEACETIC ACID, (2E)-2-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxouran-2-ylidene]acetic acid, (alphaE)-alpha-(4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-3,4-dihydroxybenzeneacetic acid, .DELTA.2(5H),.ALPHA.-FURANACETIC ACID, .ALPHA.,4-BIS(3,4-DIHYDROXYPHENYL)-3-HYDROXY-5-OXO-, BENZENEACETIC ACID, .ALPHA.-(4-(3,4-DIHYDROXYPHENYL)-3-HYDROXY-5-OXO-2(5H)-FURANYLIDENE)-3,4-DIHYDROXY-, (.ALPHA.E)-, Benzeneacetic acid, alpha-(4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-3,4-dihydroxy-, (alphaE)- |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT760 |
| Xlogp | 1.2 |
| Molecular Formula | C18H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRRYHTCWZKZVIH-JQIJEIRASA-N |
| Fcsp3 | 0.0 |
| Logs | -3.664 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.566 |
| Compound Name | Variegatic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0602558888888893 |
| Inchi | InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+ |
| Smiles | C1=CC(=C(C=C1C2=C(/C(=C(/C3=CC(=C(C=C3)O)O)\C(=O)O)/OC2=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients