4-[[(3S,4aS,6aS,7R,10aR,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-oxobutanoic acid

Details

• Internal ID: 223a0b26-a4a8-44b7-ab9c-73016d21cec9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4-[[(3S,4aS,6aS,7R,10aR,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]-4-oxobutanoic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)COC(=O)CCC(=O)O
• SMILES (Isomeric): C[C@]1(CCC[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@@](O3)(C)C=C)C)C)COC(=O)CCC(=O)O
• InChI: InChI=1S/C24H38O5/c1-6-22(3)14-10-18-23(4)13-7-12-21(2,16-28-20(27)9-8-19(25)26)17(23)11-15-24(18,5)29-22/h6,17-18H,1,7-16H2,2-5H3,(H,25,26)/t17-,18+,21+,22-,23-,24+/m1/s1
• InChI Key: PKNLEHJRRPUQDE-QCIYFODSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₅
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.27192431 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.50

Synonyms

There are no found synonyms.

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
CHEMBL221	P23219	Cyclooxygenase-1	94.08%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.37%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.49%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	91.11%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.11%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.54%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.51%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.93%	86.33%
CHEMBL5028	O14672	ADAM10	85.03%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.60%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.38%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.31%	99.17%
CHEMBL233	P35372	Mu opioid receptor	82.30%	97.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.79%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	80.71%	98.10%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.55%	92.62%

Plants that contains it

• Leiocarpa semicalva

Cross-Links

• PubChem: 163185680
• LOTUS: LTS0116576
• wikiData: Q105210515