[(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

Details

• Internal ID: f271cb98-8c38-4e47-85a6-50b6e31c2a55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
• SMILES (Canonical): CC(CCC(C(C)(CO)O)OC(=O)C(=CCC1=C(C=CC(=C1)O)O)CCC=C(C)CCC=C(C)CO)C2CCC3(C2(CC=C4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H]([C@@](C)(CO)O)OC(=O)/C(=C\CC1=C(C=CC(=C1)O)O)/CC/C=C(\C)/CC/C=C(\C)/CO)[C@H]2CC[C@@]3([C@@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
• InChI: InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3/b33-13+,34-14+,36-17-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
• InChI Key: XESIYWREAFIQIZ-ASBCJLDLSA-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): 145.00 Ų
• XlogP: 9.90

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	99.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.86%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.38%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.38%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.36%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.95%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.52%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.56%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.91%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.69%	97.79%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.60%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.21%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.56%	94.75%
CHEMBL2535	P11166	Glucose transporter	84.20%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.87%	85.00%
CHEMBL268	P43235	Cathepsin K	82.75%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.73%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.63%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.58%	99.23%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.19%	94.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162852011
• LOTUS: LTS0190959
• wikiData: Q105326586