Forskolin J

Details

• Internal ID: 03097c38-3bee-4b45-87c3-70bbb6130fd6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1OC(=O)C)C)(C)C=C)O)C)O)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1OC(=O)C)C)(C)C=C)O)C
• InChI: InChI=1S/C24H36O8/c1-9-21(6)12-16(28)24(29)22(7)15(27)10-11-20(4,5)18(22)17(30-13(2)25)19(31-14(3)26)23(24,8)32-21/h9,15,17-19,27,29H,1,10-12H2,2-8H3/t15-,17-,18-,19-,21-,22-,23+,24-/m0/s1
• InChI Key: ZSBZMJGJWOYRBW-JZLRHMRTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.24101810 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.60

Synonyms

• 81873-08-7
• [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate
• ForskolinJ
• 6-Acetylforskolin; 6-O-Acetylforskolin
• ZSBZMJGJWOYRBW-JZLRHMRTSA-
• AKOS032948625
• FS-9064
• InChI=1/C24H36O8/c1-9-21(6)12-16(28)24(29)22(7)15(27)10-11-20(4,5)18(22)17(30-13(2)25)19(31-14(3)26)23(24,8)32-21/h9,15,17-19,27,29H,1,10-12H2,2-8H3/t15-,17-,18-,19-,21-,22-,23+,24-/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.38%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.38%	83.82%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	91.79%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	89.16%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.13%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.01%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.91%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.38%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.00%	96.77%
CHEMBL2581	P07339	Cathepsin D	81.42%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.26%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.27%	93.04%

Plants that contains it

• Plectranthus barbatus
• Plectranthus ornatus

Cross-Links

• PubChem: 23254517
• LOTUS: LTS0125236
• wikiData: Q105382431