UCSF

ZINC00393900

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 15 Yes

Popular Name: EUGENOL ACETATE EUGENOL ACETATE

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CAS Number: 93-28-7

Download: MOL2 SDF SMILES Flexibase

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) 1.90 7.43 -9.33 0 3 0 36 206.241 5 ↓

Vendor Notes

Note Type Comments Provided By
BP 164 / 13 TCI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3000 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3000 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

No pre-computed analogs available. Try a structural similarity search.