(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: f854362d-d3c0-4eb0-8506-70e95a82287a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)O)C)C)(C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)CO)O)C)C)(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H78O19/c1-42(2)13-22-21-7-8-27-43(3)11-10-28(50)44(4,26(43)9-12-45(27,5)46(21,6)14-30(52)47(22,19-48)15-29(42)51)20-64-41-38(60)35(57)33(55)25(66-41)18-63-40-37(59)34(56)32(54)24(65-40)17-62-39-36(58)31(53)23(49)16-61-39/h7,22-41,48-60H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,43-,44-,45+,46+,47+/m0/s1
• InChI Key: XVMAQLWSFOYAMK-FMMUZZBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₈O₁₉
• Molecular Weight: 947.10 g/mol
• Exact Mass: 946.51373025 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -1.40

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	96.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.07%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.77%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.26%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.04%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	86.85%	94.75%
CHEMBL1871	P10275	Androgen Receptor	86.83%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.69%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.92%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.19%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.35%	96.95%
CHEMBL5028	O14672	ADAM10	82.33%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%

Plants that contains it

• Gymnema sylvestre

Cross-Links

• PubChem: 101933151
• LOTUS: LTS0134577
• wikiData: Q105342960