UCSF

ZINC25970918

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2009 28 Yes

Popular Name: 5-hydroxy-6-[(2R,3S)-3-hydroxy-2-methyl-butanoyl]-2,2-dimethyl-10-propyl-pyrano[6,5-h]chromen-8-one 5-hydroxy-6-[(2R,3S)-3-hydroxy-2…

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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) 4.06 7.4 -14.66 2 6 0 97 386.444 5 ↓
Mid Mid (pH 6-8) 4.06 7.75 -47.74 1 6 -1 100 385.436 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80076-5-O CEM-SS (T-cell Leukemia) (cluster #5 Of 5), Other Other 6200 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80076 Z80076 CEM-SS (T-cell Leukemia) 6200 0.26 Functional ≤ 10μM

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