UCSF

ZINC36294568

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 26 No

Popular Name: (6aR,9R,10aR)-3-heptyl-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]isochromen-1- (6aR,9R,10aR)-3-heptyl-9-(hydrox…

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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) 6.64 8.4 -5.79 2 3 0 50 360.538 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 8.7 0.43 Binding ≤ 1μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 14.3 0.42 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 8.7 0.43 Binding ≤ 10μM
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 14.3 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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