[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

• Internal ID: ea2170de-9be5-4780-8748-b908fdfa8de0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3
• InChI Key: PVVJZDLOKFUBNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 3.60

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
CHEMBL233	P35372	Mu opioid receptor	95.95%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.25%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.12%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.73%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.19%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.78%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.42%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.34%	91.24%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.41%	89.05%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.06%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	85.83%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.76%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.42%	92.94%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.17%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.12%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.07%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.36%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.64%	85.83%
CHEMBL5028	O14672	ADAM10	81.55%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.21%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.52%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.52%	97.79%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.40%	97.33%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 85286869
• LOTUS: LTS0234783
• wikiData: Q105215620