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-2,23-dihydroxy-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: 9defbbaa-7d38-44f3-b770-d523629b7943
• 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-2,23-dihydroxy-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)C(O9)O)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)C(O9)O)O)C)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C53H86O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-46,54-55,57-67H,8-20H2,1-7H3
• InChI Key: QTDSJNJKENZETM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: -1.20

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	96.49%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.52%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.32%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.77%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	87.33%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.90%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.65%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.64%	96.21%
CHEMBL1871	P10275	Androgen Receptor	86.35%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.07%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.85%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.58%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.90%	91.24%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.74%	97.31%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.71%	83.57%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.38%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.77%	92.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.24%	93.10%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.98%	89.44%
CHEMBL5028	O14672	ADAM10	80.69%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.40%	95.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.35%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.08%	100.00%

Plants that contains it

• Ardisia mamillata

Cross-Links

• PubChem: 163050941
• LOTUS: LTS0123749
• wikiData: Q105227645