[2,3-dihydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate

Details

• Internal ID: 5f03ae12-35a1-4213-8613-4c554904265d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [2,3-dihydroxy-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoate
• SMILES (Canonical): CC(CCC(C(C)(COC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)C)O)O)C2CCC3(C2(CCC4=C3C(=O)CC5C4(CCC(=O)C5(C)C)C)C)C
• SMILES (Isomeric): CC(CCC(C(C)(COC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)C)O)O)C2CCC3(C2(CCC4=C3C(=O)CC5C4(CCC(=O)C5(C)C)C)C)C
• InChI: InChI=1S/C51H74O8/c1-32(2)13-11-14-33(3)15-12-16-35(18-19-36-29-37(52)20-21-40(36)53)46(57)59-31-51(10,58)44(56)22-17-34(4)38-23-28-50(9)45-39(24-27-49(38,50)8)48(7)26-25-43(55)47(5,6)42(48)30-41(45)54/h13,15,18,20-21,29,34,38,42,44,52-53,56,58H,11-12,14,16-17,19,22-28,30-31H2,1-10H3
• InChI Key: MWKCVDOKQBMXSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₄O₈
• Molecular Weight: 815.10 g/mol
• Exact Mass: 814.53836931 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 10.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.07%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.36%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.29%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.06%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.04%	99.15%
CHEMBL236	P41143	Delta opioid receptor	91.96%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.28%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.01%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.70%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.70%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.25%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.75%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.44%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	82.69%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.74%	93.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.04%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.25%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.10%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163043924
• LOTUS: LTS0123249
• wikiData: Q104172126