Details of the Drug

General Information of Drug (ID: DMJ3HQY)

• Drug Name: Salvinorin A
• Synonyms: Salvinorin A; Salvinorin; Divinorin A; 83729-01-5; UNII-T56W91NG6J; CHEMBL445332; T56W91NG6J; CHEBI:67900; 2H-Naphtho(2,1-c)pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S-(2alpha,4aalpha,6abeta,7beta,9beta,10aalpha,10bbeta))-; (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(3-furanyl)dodechydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester; (-)-Salvinorin A; herbal ecstasy; Mexican mint; salvinorin-A; Salvonorin A; Diviner's S

Indication

Disease Entry	ICD 11	Status	REF
Cerebral vasospasm	BA85.Z	Phase 1	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 432.5
  Topological Polar Surface Area (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,4aR,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-/m0/s1
  InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
• Cross-matching ID:
  PubChem CID: 128563
  ChEBI ID: CHEBI:67900
  CAS Number: 83729-01-5
  DrugBank ID: DB12327
  TTD ID: D06EXA
  INTEDE ID: DR1814

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[3]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[4]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[5]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[5]
Cytochrome P450 1A1 (CYP1A1)	DE6OQ3W	CP1A1_HUMAN	Substrate	[5]
UDP-glucuronosyltransferase 2B7 (UGT2B7)	DEB3CV1	UD2B7_HUMAN	Substrate	[5]
Cytochrome P450 2C18 (CYP2C18)	DEZMWRE	CP2CI_HUMAN	Substrate	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cerebral vasospasm
• ICD Disease Classification: BA85.Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23
Cytochrome P450 2C18 (CYP2C18)	DME	CYP2C18	7.90E-01	3.72E-02	2.95E-01
Cytochrome P450 2E1 (CYP2E1)	DME	CYP2E1	9.06E-01	-5.05E-02	-1.20E-01
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	5.64E-01	2.36E-02	1.75E-01
Cytochrome P450 1A1 (CYP1A1)	DME	CYP1A1	9.33E-01	3.62E-02	1.51E-01

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