4-[[(2S,4aR,8S,8aS)-4,4,7,8a-tetramethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,8-hexahydronaphthalen-2-yl]oxy]-4-oxobutanoic acid

Details

• Internal ID: 7198ee50-ff08-4bbd-b942-13be47fe20dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 4-[[(2S,4aR,8S,8aS)-4,4,7,8a-tetramethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,8-hexahydronaphthalen-2-yl]oxy]-4-oxobutanoic acid
• SMILES (Canonical): CC1=CCC2C(CC(CC2(C1CCC3=CC(=O)OC3)C)OC(=O)CCC(=O)O)(C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@@]([C@H]1CCC3=CC(=O)OC3)(C[C@H](CC2(C)C)OC(=O)CCC(=O)O)C
• InChI: InChI=1S/C24H34O6/c1-15-5-8-19-23(2,3)12-17(30-21(27)10-9-20(25)26)13-24(19,4)18(15)7-6-16-11-22(28)29-14-16/h5,11,17-19H,6-10,12-14H2,1-4H3,(H,25,26)/t17-,18-,19+,24+/m0/s1
• InChI Key: DJNBAZMKPVTPNB-YBJWPOLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.41%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.74%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.33%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.77%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.94%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	84.02%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.87%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.99%	96.25%
CHEMBL221	P23219	Cyclooxygenase-1	81.26%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.47%	82.69%

Plants that contains it

• Baccharis pteronioides

Cross-Links

• PubChem: 162886960
• LOTUS: LTS0085262
• wikiData: Q104982448