2-[4,5-dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b1b16047-48c9-4aae-98ba-abfa73164772
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C53H90O23/c1-48(2,68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(19-54)71-45/h9,13,23-47,54-68H,10-12,14-22H2,1-8H3
• InChI Key: XILVLMRCUFMKSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₀O₂₃
• Molecular Weight: 1095.30 g/mol
• Exact Mass: 1094.58728911 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: -1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.23%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.44%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.56%	92.94%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.24%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.99%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.45%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	86.23%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.98%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.95%	97.36%
CHEMBL2996	Q05655	Protein kinase C delta	85.66%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.24%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.92%	97.14%
CHEMBL5028	O14672	ADAM10	82.07%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.69%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.56%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.55%	96.43%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.91%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.62%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.45%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	80.40%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.22%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.20%	96.77%

Plants that contains it

• Panax japonicus

Cross-Links

• PubChem: 85294760
• LOTUS: LTS0021968
• wikiData: Q105328571