UCSF

ZINC00058111

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 7-HYDROXYCOUMARIN 7-HYDROXYCOUMARIN

Find On: PubMed — Wikipedia — Google

CAS Numbers: 93-35-6 , [93-35-6]

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) 1.51 3.16 -12.7 1 3 0 50 162.144 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Occurs widely in plants including Angelica, Artemisia, Coronilla, Ferula and Ruta spp. Phytoalexin of infected sweet potato ZereneX Building Blocks
Molecular_Solubility 1.618 Bitter DB
Mp [°C] 228 - 234 Acros Organics
Melting_Point 228-232? Alfa-Aesar
Melting_Point 228-232° Alfa-Aesar
MP 230 - 232 Enamine Building Blocks
MP 230...232 Enamine Building Blocks
MP 230° Oakwood Chemical
M.P 231-233 C (dec) Indofine
MP 231-233o C (d) Indofine
MP 235 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
Purity 98.0% APIChem
UniProt Database Links ANGS_PASSA; UD2A1_HUMAN ChEBI
biological_use Antifungal agent IBScreen Bioactives IBScreen Bioactives
therap antifungal, phytoalexin MicroSource Spectrum
Patent Database Links EP1642588; EP1650200; US2005101662; US2006105412; WO2006085978; WO2006130551 ChEBI
Warnings IRRITANT Matrix Scientific
Reactome Database Links REACT_13492; REACT_572 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
SOLUBILITY Soluble in Methanol(1:1) Indofine
biological_use Sunscreen agent IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 482 0.74 Binding ≤ 10μM
Q43570-1-E Zn Finger Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 754 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 482 0.74 Binding ≤ 1μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 754 0.71 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 482 0.74 Binding ≤ 10μM
Q43570_TOBAC Q43570 Zn Finger Protein, Tobac 754 0.71 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Xenobiotics

Reactome Annotations from Targets (via Uniprot)

Description Species
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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