[5-[3,6-Dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2,3,6-trihydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate

Details

• Internal ID: 03937daa-b911-4370-a4a3-e0df3b6621b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-[3,6-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2,3,6-trihydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(CC(C1(C)O)O)C(=C)C(CC(C(C)(C)O)OC(=O)C(=CC)C)O)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C(CC(C1(C)O)O)C(=C)C(CC(C(C)(C)O)OC(=O)C(=CC)C)O)O
• InChI: InChI=1S/C25H40O9/c1-9-13(3)22(29)33-19(24(6,7)31)12-17(26)15(5)16-11-18(27)25(8,32)21(20(16)28)34-23(30)14(4)10-2/h9-10,16-21,26-28,31-32H,5,11-12H2,1-4,6-8H3
• InChI Key: LGRBNEWZMTYTSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₉
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26723285 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 1.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.01%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.31%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.88%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.78%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.53%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.43%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.23%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.08%	91.19%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.85%	90.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.71%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.47%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	84.04%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.94%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.51%	94.33%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.86%	95.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.47%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.09%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.18%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.80%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.55%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.48%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.33%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

• Ligularia cymbulifera

Cross-Links

• PubChem: 74326050
• LOTUS: LTS0074864
• wikiData: Q105151542