Calebin A
PubChem CID: 637429
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| Compound Synonyms | Calebin A, Calebin-A, 336784-82-8, U2M09W0E67, [(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-butenyl ester, (2E)-, (E)-(E)-4-(4-Hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl ester, (2E)-, CHEMBL86075, UNII-U2M09W0E67, SCHEMBL1231185, CHEBI:175904, UYEWRTKHKAVRDI-ASVGJQBISA-N, DTXSID201318662, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid 4-(4-hydroxy-3-methoxy-phenyl)-2-oxo-but-3-enyl ester, 4''-(3'''-Methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutanyl 3-(3'-methoxy-4'-hydroxyphenyl)propenoate, 4''-(3'''-Methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutanyl-3-(3'-methoxy-4'-hydroxyphenyl)propenoate, InChI=1/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Description | Constituent of the rhizomes of Cucuma longa (turmeric). Calebin A is found in turmeric and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYEWRTKHKAVRDI-ASVGJQBISA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.892 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 3.043 |
| Synonyms | 4''-(3'''-methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutanyl 3-(3'-methoxy-4'-hydroxyphenyl)propenoate, 4''-(3'''-methoxy-4'''-hydroxyphenyl)-2''-oxo-3''-enebutyl 3-(3'-methoxy-4'-hydroxyphenyl)propenoate, Calebin-a, (3E)-4-(4-Hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Compound Name | Calebin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.006423657142857 |
| Inchi | InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all