UCSF

ZINC00895911

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 12 No

Popular Name: 2-HYDROXYCINNAMIC ACID 2-HYDROXYCINNAMIC ACID

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CAS Numbers: 583-17-5 , 614-60-8

Other Names:

(2E)-3-(2-Hydroxyphenyl)-2-propenoic acid

(2E)-3-(2-hydroxyphenyl)-2-propenoic acid; (E)-2-hydroxycinnamic acid; (E)-3-(2-hydroxy-phenyl)-acrylic acid; (E)-3-(2-hydroxyphenyl)-2-propenoic acid; (E)-o-hydroxycinnamic acid; o-hydroxy-trans-cinnamic acid; trans-o-hydroxycinnamic acid

(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID

(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid

(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid; 2-Coumarate; 2-Coumaric acid; 2-Hydroxycinnamate; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-; 2-propenoic acid, 3-(2-hydroxyphenyl)-; 3-(2-hydroxyphenyl)acrylic acid; 3-(2-hydroxyphenyl)prop-2-enoic acid; CINNA

(E)-3-(2-Hydroxyphenyl)-2-propenoic acid

(E)-3-(2-Hydroxyphenyl)-2-propenoic acid; (E)-o-Hydroxycinnamic acid; 2-Hydroxycinnamic acid, (E)-; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-; 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-; BRN 1100900; CCRIS 5834; Cinnamic acid, o-hydroxy-, (E)-; EINE

(e)-o-hydroxycinnamic acid

2-Coumarate

2-Coumarate; 2-Coumaric acid; 2-Hydroxycinnamate; 614-60-8; C01772; o-Coumaric acid; trans-2-Hydroxycinnamate; trans-2-Hydroxycinnamic acid

2-coumarate; 2-hydroxycinnamate; o-coumarate; trans-2-hydroxycinnamate

2-coumarate; 3-(2-hydroxyphenyl)acrylate

2-Coumarate;2-Coumaric acid;2-Hydroxycinnamate;3-(2-Hydroxyphenyl)prop-2-enoate;3-(2-Hydroxyphenyl)prop-2-enoic acid;O-Coumarate;O-Coumaric acid;O-Hydroxy-trans-cinnamate;O-Hydroxy-trans-cinnamic acid;O-Hydroxycinnamate;O-Hydroxycinnamic acid;Ortho-Hydrox

2-Coumaric acid

2-Hydroxycinnamate

2-HYDROXYCINNAMIC ACID; [614-60-8]

2-propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-

3-(2-hydroxyphenyl)acrylic acid

3-(2-hydroxyphenyl)prop-2-enoic acid

CHEBI:39811; CHEBI:1047; CHEBI:27048; CHEBI:19516; CHEBI:11541

DNC011169

MFCD00004379

o-Coumaric acid

O-hydroxy-trans-cinnamic acid

O-hydroxycinnamic acid

OR-0792

Ortho-hydroxycinnamic acid

trans-2-coumaric acid

trans-2-Hydroxycinnamate

trans-2-Hydroxycinnamic acid

Trans-2-Hydroxycinnamic Acid [614-60-8]; (2-Coumaric acid)

trans-2-Hydroxycinnamic acid, 98+%

Trans-o-coumaric acid

Trans-o-hydroxycinnamic acid

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 2.57 -52.86 1 3 -1 60 163.152 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.15e+00 g/l DrugBank-experimental
MP 217 °C (dec.)(lit.) Indofine
MP 217o C Indofine
UniProt Database Links ANGS_PASSA ChEBI
Melting_Point ca 210? dec. Alfa-Aesar
Melting_Point ca 210° dec. Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 3100 0.64 Binding ≤ 10μM
CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 9200 0.59 Binding ≤ 10μM
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 190 0.78 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3100 0.64 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9200 0.59 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 190 0.78 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

Analogs ( Draw Identity 99% 90% 80% 70% )