[2,23-Dihydroxy-10-[4-hydroxy-5-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate

Details

• Internal ID: 77f28cd2-e939-4b39-8386-8278ef0dfd9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [2,23-dihydroxy-10-[4-hydroxy-5-[4-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate
• InChI: InChI=1S/C60H98O29/c1-23(64)80-34-17-54(2,3)15-31-59-14-10-30-56(6)12-11-33(55(4,5)29(56)9-13-57(30,7)58(59,8)16-32(66)60(31,34)53(77)89-59)85-51-46(88-50-43(75)40(72)37(69)26(19-62)82-50)38(70)28(22-79-51)84-52-47(87-48-41(73)35(67)24(65)21-78-48)44(76)45(27(20-63)83-52)86-49-42(74)39(71)36(68)25(18-61)81-49/h24-53,61-63,65-77H,9-22H2,1-8H3
• InChI Key: BUSZWOHPONFZPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₂₉
• Molecular Weight: 1283.40 g/mol
• Exact Mass: 1282.61937708 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -2.80

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	96.67%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	96.24%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.50%	90.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.54%	95.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.58%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	88.00%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.80%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.42%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.37%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.22%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.04%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.76%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.56%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	84.47%	98.10%
CHEMBL1871	P10275	Androgen Receptor	84.04%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.92%	94.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.45%	91.03%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.29%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.58%	100.00%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.35%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.22%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.42%	97.33%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.27%	98.99%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.19%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.12%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162848273
• LOTUS: LTS0062931
• wikiData: Q104946306