(2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid
PubChem CID: 11336803
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL458257 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUOXWFIJOOGTSU-AAWPKVBNSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -3.414 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.273 |
| Compound Name | (2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.338978600000001 |
| Inchi | InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-14(17(22)23)15(18(24)25)16(21)11-3-7-13(20)8-4-11/h1-9,15,19-20H,(H,22,23)(H,24,25)/b14-9+/t15-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C(\[C@H](C(=O)C2=CC=C(C=C2)O)C(=O)O)/C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratozamia Kuesteriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all