Details of the Drug

General Information of Drug (ID: DM6ITNG)

Drug Name

Forskolin

Synonyms

forskolin; Colforsin; 66575-29-9; Coleonol; colforsina; colforsinum; colforsine; Boforsin; Colforsinum [Latin]; Colforsine [French]; Colforsina [Spanish]; Coleonolk; Colforsin [USAN:INN]; UNII-1F7A44V6OU; 7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one; EINECS 266-410-9; HL 362; (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate; NSC 357088; NSC 375489; Forskolin, Coleus forskohlii; CHEMBL52606; 1F7A44V6OU; L 75 1362B

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

410.5

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H34O7
IUPAC Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
Canonical SMILES: CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N

Cross-matching ID

PubChem CID: 47936
ChEBI ID: CHEBI:42471
CAS Number: 66575-29-9
DrugBank ID: DB02587
TTD ID: D0Y7VM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenylate cyclase type 2 (ADCY2)	TTBQ9IM	ADCY2_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
11-beta-hydroxysteroid dehydrogenase type 2 (HSD11B2)	OTHF4H9U	DHI2_HUMAN	Gene/Protein Processing	[3]
17-beta-hydroxysteroid dehydrogenase type 1 (HSD17B1)	OT6EBDHM	DHB1_HUMAN	Gene/Protein Processing	[4]
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (HSD3B2)	OT02MSKN	3BHS2_HUMAN	Gene/Protein Processing	[4]
3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B)	OTOA8WU2	PDE4B_HUMAN	Gene/Protein Processing	[5]
3',5'-cyclic-AMP phosphodiesterase 4D (PDE4D)	OT1RWFV0	PDE4D_HUMAN	Gene/Protein Processing	[5]
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR)	OTRT3F3U	HMDH_HUMAN	Gene/Protein Processing	[6]
5,6-dihydroxyindole-2-carboxylic acid oxidase	OTRK49R4	TYRP1_HUMAN	Gene/Protein Processing	[7]
A disintegrin and metalloproteinase with thrombospondin motifs 1 (ADAMTS1)	OTTLJH8W	ATS1_HUMAN	Gene/Protein Processing	[8]
Actin, aortic smooth muscle (ACTA2)	OTEDLG8E	ACTA_HUMAN	Gene/Protein Processing	[9]
Acyl-CoA (FADS1)	OTUYOYHX	FADS1_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3	Differentiation of human placental BeWo cells by the environmental contaminant benzo(a)pyrene. Chem Biol Interact. 2014 Mar 5;210:1-11.
4	The H295R system for evaluation of endocrine-disrupting effects. Ecotoxicol Environ Saf. 2006 Nov;65(3):293-305.
5	Differential expression of genes coding for EGF-like factors and ADAMTS1 following gonadotropin stimulation in normal and transformed human granulosa cells. Biochem Biophys Res Commun. 2005 Aug 5;333(3):935-43. doi: 10.1016/j.bbrc.2005.04.177.
6	Identification of genes targeted by the androgen and PKA signaling pathways in prostate cancer cells. Oncogene. 2006 Nov 23;25(55):7311-23.
7	Post-transcriptional regulation of melanin biosynthetic enzymes by cAMP and resveratrol in human melanocytes. J Invest Dermatol. 2007 Sep;127(9):2216-27. doi: 10.1038/sj.jid.5700840. Epub 2007 Apr 26.
8	Drug development for ovarian hyper-stimulation and anti-cancer treatment: blocking of gonadotropin signaling for epiregulin and amphiregulin biosynthesis. Biochem Pharmacol. 2004 Sep 15;68(6):989-96. doi: 10.1016/j.bcp.2004.05.027.
9	The 2-subtype of adrenoceptors mediates inhibition of pro-fibrotic events in human lung fibroblasts. Naunyn Schmiedebergs Arch Pharmacol. 2011 Aug;384(2):133-45. doi: 10.1007/s00210-011-0655-5. Epub 2011 May 21.