(2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid
PubChem CID: 57620293
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| Compound Synonyms | CHEMBL3112597, SCHEMBL10005694, BDBM50446665 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05412 |
| Iupac Name | (2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT74 |
| Xlogp | 1.1 |
| Molecular Formula | C18H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRVCQHNOZLCUEA-YHYXMXQVSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.188 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.598 |
| Compound Name | (2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 376.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8116542888888896 |
| Inchi | InChI=1S/C18H16O9/c19-11-3-1-8(6-13(11)21)5-10(17(24)25)15(16(23)18(26)27)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-23H,(H,24,25)(H,26,27)/b10-5- |
| Smiles | C1=CC(=C(C=C1/C=C(/C(C2=CC(=C(C=C2)O)O)C(C(=O)O)O)\C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all