Tournefolic acid B ethylester
PubChem CID: 10042848
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| Compound Synonyms | Tournefolic acid B ethylester, Tournefolic acid B ethyl ester, CHEMBL515985, ethyl (E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | ethyl (E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIXDFLWXLUYIGH-VMPITWQZSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -3.659 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.66 |
| Compound Name | Tournefolic acid B ethylester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2588522 |
| Inchi | InChI=1S/C19H16O6/c1-2-24-18(23)8-5-11-4-7-14(20)19-13(11)6-3-12-9-15(21)16(22)10-17(12)25-19/h3-10,20-22H,2H2,1H3/b8-5+ |
| Smiles | CCOC(=O)/C=C/C1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)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