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Caftaric Acid

PubChem CID: 6440397

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Compound Synonyms caftaric acid, 67879-58-7, CAFFEOYLTARTARICACID, UNII-WCV7W3174L, (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid, WCV7W3174L, trans-caftaric acid, CAFTARIC ACID [USP-RS], 1234-09-9, DTXSID3036866, Butanedioic acid, 2-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-, (R-(R*,R*-(E)))-, Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)-, CAFTARIC ACID (USP-RS), (2R,3R)-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOYL)OXY)-3-HYDROXYSUCCINIC ACID, (2R,3R)-2-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-3-hydroxysuccinic acid, (2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid, Caftarate, (R*,R*)-2-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-butanoic acid, [R*,R*]-2-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-butanoic acid, (2R,3R)-2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3-hydroxybutanedioate, (2R,3R)-2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3-hydroxybutanedioic acid, (2R,3R)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-3-hydroxybutanedioic acid, (2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate, Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, (2R,3R)-, Butanedioic acid, 2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, (2R,3R)- (9CI), Butanedioic acid, 2-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3-hydroxy-, [R-[R*,R*-(E)]]-, (2R,3R)-2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxybutanedioic acid, trans-Caftaric acid, MFCD02094177, trans-Caffeoyl tartarate, Caftaric acid (Standard), Caftaric acid , HPLC Grade, Caftaric acid, >=97.0%, CHEMBL558557, SCHEMBL16426394, HY-N0321R, DTXCID50819886, CHEBI:174975, Caftaric acid, analytical standard, HY-N0321, s3308, AKOS022175477, FC65459, (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid, AC-34146, AS-79234, NS00036250, Q5017207, Caftaric acid, United States Pharmacopeia (USP) Reference Standard, Mono-(3,4-dihydroxycinnamoyl)-tartaric acid, Caffeoyltartaric acid, (2R,3R)-2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3-hydroxysuccinic acid, (2R,3R)-2-{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid, 614-155-2, CAFTARIC ACID (CONSTITUENT OF ECHINACEA ANGUSTIFOLIA ROOT, ECHINACEA PALLIDA ROOT, ECHINACEA PURPUREA ROOT AND ECHINACEA PURPUREA AERIAL PARTS)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 162.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles O=CO[C@H][C@H]C=O)O))O))C=O)O))))/C=C/cccccc6)O))O
Heavy Atom Count 22.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 458.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P06239, P12931, P42224, P40763, P51692
Iupac Name (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
Prediction Hob 0.0
Class Cinnamic acids and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT13, NPT36
Xlogp 0.1
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycinnamic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C13H12O9
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key SWGKAHCIOQPKFW-JTNORFRNSA-N
Silicos It Class Soluble
Fcsp3 0.1538461538461538
Logs -1.093
Rotatable Bond Count 7.0
State Solid
Logd -0.307
Synonyms Caftarate, (2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate, Caftaric acid, trans-Caffeoyl tartarate, caftaric acid
Esol Class Very soluble
Functional Groups CC(=O)O, CO, c/C=C/C(=O)OC, cO
Compound Name Caftaric Acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 312.048
Formal Charge 0.0
Monoisotopic Mass 312.048
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 312.23
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.553444181818182
Inchi InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
Smiles C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Taxonomy Direct Parent Coumaric acids and derivatives
Np Classifier Superclass Phenylpropanoids (C6-C3)

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