10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

Details

• Internal ID: 8ee482da-b23c-4a1b-b51e-8ad813e24d52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(C9(C7CC(CC9)(C)C=O)CO8)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-40,48,50-57H,8-19,21H2,1-7H3
• InChI Key: MKOLINYFCYHLHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 1.00

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	96.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.55%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	91.28%	95.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.66%	91.24%
CHEMBL2581	P07339	Cathepsin D	89.99%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.08%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.74%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	86.91%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.69%	95.89%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.49%	97.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.02%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.19%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.38%	95.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.67%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.41%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.62%	95.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.60%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.53%	97.53%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.21%	91.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.26%	97.31%
CHEMBL3589	P55263	Adenosine kinase	80.80%	98.05%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%
CHEMBL233	P35372	Mu opioid receptor	80.56%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.19%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.09%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.03%	99.17%

Plants that contains it

• Ardisia crenata
• Ardisia mamillata
• Myrsine pellucida

Cross-Links

• PubChem: 162894639
• LOTUS: LTS0209646
• wikiData: Q105166112