(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Details

• Internal ID: c5cc3ac5-ce5c-46e5-8333-b5b6353c442b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C(=O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C(=O)O
• InChI: InChI=1S/C36H56O10/c1-18(2)19-9-14-36(30(42)43)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(38)35(6,23(32)10-13-34(22,33)5)31(44)46-29-28(41)27(40)26(39)21(17-37)45-29/h19-29,37-41H,1,7-17H2,2-6H3,(H,42,43)/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,32+,33+,34+,35+,36-/m0/s1
• InChI Key: NRKXVXNUZGSEHB-KJSKRPSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₀
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.38734798 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 5.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.60%	96.09%
CHEMBL233	P35372	Mu opioid receptor	94.69%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.79%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.77%	96.38%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	89.74%	98.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.17%	82.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.59%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.57%	91.24%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.38%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	84.14%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.11%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.66%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.37%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.72%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.63%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.42%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.31%	95.83%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.25%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.48%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.83%	92.94%
CHEMBL5028	O14672	ADAM10	80.13%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195133
• LOTUS: LTS0136673
• wikiData: Q105184632