Details of the Drug

General Information of Drug (ID: DMYH9Q5)

Drug Name

Salvinorin A (ester)

Synonyms

Salvinorin A (ester); CHEMBL435108; BDBM50159169; (2S,4aalpha,10abeta)-2beta-(3-Furyl)-4,10-dioxo-6aalpha,10balpha-dimethyl-9alpha-acetoxydodecahydro-2H-naphtho[2,1-c]pyran-7alpha-carboxylic acid methyl ester; (3S,4aR,4bS,6S,8R,8aR,10aS)-6-Acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

432.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H28O8
IUPAC Name: methyl (2S,4aS,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
Canonical SMILES: CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC
InChI: InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15+,16+,17+,19+,22+,23+/m1/s1
InChIKey: OBSYBRPAKCASQB-FBCTZMOOSA-N

Cross-matching ID

PubChem CID: 21589297
TTD ID: D0ZG9I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and in vitro evaluation of salvinorin A analogues: effect of configuration at C(2) and substitution at C(18). Bioorg Med Chem Lett. 2006 Sep 1;16(17):4679-85.