Details of the Drug

General Information of Drug (ID: DMLOV18)

• Drug Name: FALCARINDIOL
• Synonyms: Falcarindiol; 55297-87-5; 1,9-Heptadecadiene-4,6-diyne-3,8-diol; Heptadeca-1,9-diene-4,6-diyne-3,8-diol; AC1L1FO2; SCHEMBL16680213; CTK1C6414; 225110-25-8; AKOS030230026; AN-40378; 4CN-1774

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 260.399
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H24O2
  IUPAC Name: (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
  Canonical SMILES: CCCCCCC/C=C\\[C@@H](C#CC#C[C@@H](C=C)O)O
  InChI: InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
  InChIKey: QWCNQXNAFCBLLV-YWALDVPYSA-N
• Cross-matching ID:
  PubChem CID: 5281148
  TTD ID: D08UOX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Inhibitor	[1]
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[2]
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[2]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[2]

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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3

References

• [1] Serotonergic activity-guided phytochemical investigation of the roots of Angelica sinensis. J Nat Prod. 2006 Apr;69(4):536-41.
• [2] Novel coumarin glycoside and phenethyl vanillate from Notopterygium forbesii and their binding affinities for opioid and dopamine receptors. Bioorg Med Chem. 2008 Mar 15;16(6):3218-23.