UCSF

ZINC03872809

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 12 Yes

Popular Name: Hinokitiol Hinokitiol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 499-44-5 , [499-44-5]

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) 2.08 5.55 -50.43 0 2 -1 40 163.196 1 ↓
Mid Mid (pH 6-8) 2.08 4.65 -14.09 1 2 0 37 164.204 1 ↓
Mid Mid (pH 6-8) 2.08 5.56 -50.71 0 2 -1 40 163.196 1 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Occurs in Juniperus conferta and the heartwood of Thuja plicata . Also from Thuja occidentalis, Thuja dolabrata, Thuja standishii, Cupressus spp., and Juniperus spp. ZereneX Building Blocks
BP 138 / 10 TCI
MP 53 TCI
Indications anticancer KeyOrganics Bioactives
biological_use Cytostatic IBScreen Bioactives
biological_use Phytoncide IBScreen Bioactives IBScreen Bioactives
biological_use Tuberculostatic IBScreen Bioactives
mechanism Tyrosinase and carboxypeptidase A inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYRO-3-F Tyrosinase (cluster #3 Of 8), Fungal Fungi 90 0.82 Binding ≤ 10μM
Z80136-5-O FM3A (Breast Carcinoma Cells) (cluster #5 Of 6), Other Other 1100 0.70 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYRO_AGABI O42713 Tyrosinase, Agabi 60 0.84 Binding ≤ 1μM
TYRO_AGABI O42713 Tyrosinase, Agabi 60 0.84 Binding ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 1100 0.70 Functional ≤ 10μM

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