Tournefolic Acid A
PubChem CID: 10403222
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| Compound Synonyms | TOURNEFOLIC ACID A, (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid, (E)-3-(2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl)prop-2-enoic acid, TOURNEFOLate a, CHEMBL465836, SCHEMBL19236087, BDBM50468301, (e)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-benzofuran-4-yl]acrylic acid, 434337-16-3 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P80457 |
| Iupac Name | (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKIGSUQYGWNAK-ZZXKWVIFSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.492 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.565 |
| Compound Name | Tournefolic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.868826095652174 |
| Inchi | InChI=1S/C17H12O6/c18-12-4-2-10(7-14(12)20)15-8-11-9(3-6-16(21)22)1-5-13(19)17(11)23-15/h1-8,18-20H,(H,21,22)/b6-3+ |
| Smiles | C1=CC(=C(C=C1C2=CC3=C(C=CC(=C3O2)O)/C=C/C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tournefortia Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all