10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 72ad8c6f-56df-4bc6-ae79-c9bebb5aacb1
• 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-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3
• InChI Key: ZDIHSHLFPFGAGP-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 343.00 Ų
• XlogP: -0.60

Synonyms

• 112766-96-8

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.70%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.16%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.45%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.84%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.43%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.99%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.56%	97.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.59%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.56%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.41%	96.21%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.66%	93.10%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.51%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.16%	90.17%
CHEMBL233	P35372	Mu opioid receptor	82.11%	97.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.82%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.22%	91.03%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.17%	95.36%
CHEMBL5028	O14672	ADAM10	80.58%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.03%	99.17%

Plants that contains it

• Ardisia crenata
• Ardisia mamillata
• Ardisia pusilla
• Myrsine pellucida
• Myrsine seguinii

Cross-Links

• PubChem: 76401291
• LOTUS: LTS0267430
• wikiData: Q105372240