(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: ab87a397-9248-4bf8-9bb8-de6cbce71a24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,14aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)CC7=C8CC(CC(C8(CCC76C)C)O)(C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)CC7=C8CC(C[C@@H]([C@@]8(CC[C@]76C)C)O)(C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H74O17/c1-20-28(51)30(53)33(56)39(60-20)63-35-29(52)24(49)19-59-40(35)64-36-32(55)31(54)34(38(57)58)62-41(36)61-27-11-12-45(7)25(43(27,4)5)10-13-47(9)37(45)23(48)16-21-22-17-42(2,3)18-26(50)44(22,6)14-15-46(21,47)8/h20,24-37,39-41,49-56H,10-19H2,1-9H3,(H,57,58)/t20-,24+,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35+,36+,37+,39-,40-,41+,44+,45-,46+,47+/m0/s1
• InChI Key: KHQMXKRETWUVJU-JYXIMYIWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₇
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.49260089 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 2.00

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	96.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.11%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.17%	96.77%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.63%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.23%	90.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.92%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.77%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.27%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL5028	O14672	ADAM10	81.13%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.67%	99.23%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.60%	94.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.52%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.06%	100.00%

Plants that contains it

• Ononis spinosa

Cross-Links

• PubChem: 101342065
• LOTUS: LTS0220957
• wikiData: Q105141289