Pulveraven B
PubChem CID: 54685766
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| Compound Synonyms | pulveraven B, methyl (2R,3S)-3-((5Z)-5-benzylidene-4-hydroxy-2-oxofuran-3-yl)-2,3-diphenylpropanoate, methyl (2R,3S)-3-[(5Z)-5-benzylidene-4-hydroxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate, Methyl (2R,3S)-3-((5Z)-4-hydroxy-2-oxo-5-(phenylmethylidene)-2,5-dihydrofuran-3-yl)-2,3-diphenylpropanoic acid, Methyl (2R,3S)-3-[(5Z)-4-hydroxy-2-oxo-5-(phenylmethylidene)-2,5-dihydrofuran-3-yl]-2,3-diphenylpropanoic acid, CHEMBL463211, CHEBI:215350, BDBM50478423, methyl (2R,3S)-3-[(5Z)-5-benzylidene-4-hydroxy-2-oxouran-3-yl]-2,3-diphenylpropanoate, 496967-64-7 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | methyl (2R,3S)-3-[(5Z)-5-benzylidene-4-hydroxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFRUUMWSIQRNGP-QQJXCHMESA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.553 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.269 |
| Compound Name | Pulveraven B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.556851600000001 |
| Inchi | InChI=1S/C27H22O5/c1-31-26(29)23(20-15-9-4-10-16-20)22(19-13-7-3-8-14-19)24-25(28)21(32-27(24)30)17-18-11-5-2-6-12-18/h2-17,22-23,28H,1H3/b21-17-/t22-,23+/m1/s1 |
| Smiles | COC(=O)[C@@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)C3=C(/C(=C/C4=CC=CC=C4)/OC3=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heimia Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all