Details of the Drug

General Information of Drug (ID: DM5ARHI)

Drug Name
DELTA 8-TETRAHYDROCANNOBINOL
Synonyms
5957-75-5; UNII-B49D0HH807; DELTA 8-TETRAHYDROCANNOBINOL; CHEMBL267227; B49D0HH807; delta8-THC; delta(sup 8)-Thc; delta(sup 6)-Thc; delta-(sup6)-THC; delta-(sup8)-THC; delta6-Tetrahydrocannabinol; delta-6-THC; (-)-delta8-Tetrahydrocannabinol; Cannabinol, delta1(6)-tetrahydro-; delta1(6)-trans-Tetrahydrocannabinol; BRN 0023921; 1-trans-delta-(sup8)-Tetrahydrocannabinol; 1-trans-delta(sup 8)-Tetrahydrocannabinol; (-)-delta(sup 8)-trans-Tetrahydrocannabinol; (-)-delta-(sup8)-trans-Tetrahydrocannabinol; Cannabinol, 1-trans-delta(s
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 314.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H30O2
IUPAC Name
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Canonical SMILES
CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C)O
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1
InChIKey
HCAWPGARWVBULJ-IAGOWNOFSA-N
Cross-matching ID
PubChem CID
638026
ChEBI ID
CHEMBL267227
CAS Number
5957-75-5
TTD ID
D04GDY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Inhibitor [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Bornyl- and isobornyl-Delta8-tetrahydrocannabinols: a novel class of cannabinergic ligands. J Med Chem. 2008 Oct 23;51(20):6393-9.