Tournefolic Acid B
PubChem CID: 10018390
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TOURNEFOLIC ACID B, (E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoic acid, (E)-3-(2,3,10-trihydroxybenzo(b)(1)benzoxepin-7-yl)prop-2-enoic acid, TOURNEFOLate b, CHEMBL464650, 3-(4,7,8-Trihydroxydibenzo(b,F)oxepin-1-yl)acrylic acid, 434337-17-4 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOUSSKPKMYDXFC-ZZXKWVIFSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.527 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.707 |
| Compound Name | Tournefolic Acid B |
| 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 | -3.8131043565217393 |
| Inchi | InChI=1S/C17H12O6/c18-12-5-2-9(3-6-16(21)22)11-4-1-10-7-13(19)14(20)8-15(10)23-17(11)12/h1-8,18-20H,(H,21,22)/b6-3+ |
| Smiles | C1=CC2=C(C=CC(=C2OC3=CC(=C(C=C31)O)O)O)/C=C/C(=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