UCSF

ZINC14852070

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 16th, 2008 26 No

Popular Name: (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDR…

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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) 1.38 2.5 -12.64 3 7 0 113 362.378 1 ↓
Ref Reference (pH 7) 1.38 1.71 -10.47 3 7 0 113 362.378 1 ↓
Hi High (pH 8-9.5) 1.38 3.48 -47.89 2 7 -1 116 361.37 1 ↓
Hi High (pH 8-9.5) 1.38 3.81 -52.77 2 7 -1 116 361.37 1 ↓
Hi High (pH 8-9.5) 1.38 2.7 -50.34 2 7 -1 116 361.37 1 ↓
Hi High (pH 8-9.5) 1.38 3.64 -52.09 2 7 -1 116 361.37 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.30e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1048 0.32 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 2619 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2619 0.30 Functional ≤ 10μM

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