Vulpinic Acid
PubChem CID: 54690323
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| Compound Synonyms | vulpinic acid, 521-52-8, Vulpic acid, 73622-57-8, BRN 1437166, NSC 5897, methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate, NSC5897, NSC-5897, Acetic acid, (3-hydroxy-5-oxo-4-phenyl-2(5H)-furylidene)phenyl-, methyl ester, 2-(2,5-Dihydro-3-hydroxy-5-oxo-4-phenyl-2-furanylidene)-2-phenylacetic acid methyl ester, Acetic acid, 2-(2,5-dihydro-3-hydroxy-5-oxo-4-phenyl-2-furanylidene)-2-phenyl-, methyl ester, Benzeneacetic acid, .alpha.-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, UNII-13N7RF6M84, EINECS 208-314-1, methyl (Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate, .delta.2(5H),.alpha.-Furanacetic acid, 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester, 2,4-Hexadienedioic acid, 3,4-dihydroxy-2,5-diphenyl-, mono-.gamma.-lactone, methyl ester, .delta.(sup 2(5H),.alpha.)-Furanacetic acid, 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester, Benzeneacetic acid, .alpha.-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (E)-, SR-05000002200, Pulvinic acid methyl ester, Methylpulvinsaure, methyl (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate, 2,4-Hexadienedioic acid, 3,4-dihydroxy-2,5-diphenyl-, mono-gamma-lactone, methyl ester, MFCD00075804, methyl (E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate, Vulpinic acid, (e)-isomer, SCHEMBL559924, SCHEMBL559925, CHEMBL463212, CHEBI:144250, delta(sup 2(5H),alpha)-furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-, methyl ester, delta2(5H),alpha-Furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-, methyl ester, NLQPTDHMZUGQCX-BMRADRMJSA-N, DTXSID601027308, Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (E)-, BDBM50478424, WLN: T5VOYJ CUYR&VO1 DQ ER, 3,4-Dihydroxy-2,5-Diphenyl-2,4-hexadienedioic Acid Methyl Ester 3,6-Lactone, AKOS030632335, CCG-208551, FV28725, Benzeneacetic acid, methyl ester, (E)-, NCGC00160145-01, DA-68664, HY-125919, CS-0103068, SR-05000002200-2, SR-05000002200-3, .DELTA.2(5H), 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester, .delta.(sup 2(5H), 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester, 2, 3,4-dihydroxy-2,5-diphenyl-, mono-.gamma.-lactone, methyl ester, (?E)-?-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetic acid methyl ester, (E)-methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate, Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, delta2(5H),alpha-Furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-, methyl ester (8CI), Methyl (2E)-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)(phenyl)ethanoate, Methyl (2E)-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)(phenyl)ethanoate #, (alphaE)-alpha-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetic Acid Methyl Ester, 208-314-1, Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (alphaE)-, Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, methyl ester, (E)-(9CI) |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P10636, O97447, O42275, P81908, P0AEK4, Q9Y6L6, Q9NPD5, P27695, n.a. |
| Iupac Name | methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate |
| Prediction Hob | 1.0 |
| Target Id | NPT51 |
| Xlogp | 3.0 |
| Molecular Formula | C19H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMZRMXULWNMRAE-BMRADRMJSA-N |
| Fcsp3 | 0.0526315789473684 |
| Logs | -4.525 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.808 |
| Compound Name | Vulpinic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8280592 |
| Inchi | InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ |
| Smiles | COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC=CC=C2)O)/C3=CC=CC=C3 |
| Nring | 3.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all