(-)-cochlearoid Q

Details

• Internal ID: 46d83288-3220-44f3-9390-8664b057d69c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-[(1S,2R,5R)-10,14-dihydroxy-5-methoxycarbonyl-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen-16-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
• InChI: InChI=1S/C38H44O8/c1-22(2)9-7-10-24(5)11-8-12-25(35(41)42)13-14-26-19-27(39)20-28-32-30(40)15-16-31-33(32)38(46-34(26)28)21-37(45-31,36(43)44-6)18-17-29(38)23(3)4/h9,11,13,15-16,19-20,29,39-40H,3,7-8,10,12,14,17-18,21H2,1-2,4-6H3,(H,41,42)/t29-,37-,38+/m1/s1
• InChI Key: COYTTWFFTMZTSQ-IFRUKKDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₈
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.30361836 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 8.50

Synonyms

• 2-[2-[(1S,2R,5R)-10,14-dihydroxy-5-methoxycarbonyl-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen-16-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
• 2-(2-((1S,2R,5R)-10,14-dihydroxy-5-(methoxycarbonyl)-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo(9.7.1.1,.0,.0,)icosa-7(19),8,10,12(17),13,15-hexaen-16-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoate
• 2-(2-((1S,2R,5R)-10,14-dihydroxy-5-methoxycarbonyl-2-prop-1-en-2-yl-6,18-dioxapentacyclo(9.7.1.11,5.07,19.012,17)icosa-7(19),8,10,12,14,16-hexaen-16-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoic acid
• 2-{2-[(1S,2R,5R)-10,14-dihydroxy-5-(methoxycarbonyl)-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1,.0,.0,]icosa-7(19),8,10,12(17),13,15-hexaen-16-yl]ethylidene}-6,10-dimethylundeca-5,9-dienoate
• RefChem:67780
• CHEBI:216613

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	99.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.46%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.42%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	92.67%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.03%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.39%	92.88%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.38%	92.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL233	P35372	Mu opioid receptor	85.93%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.22%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.60%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.72%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.29%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684174
• LOTUS: LTS0217685
• wikiData: Q104967379