[6-[[6-(Acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 308c46b0-e83a-47d5-aa3e-53f93e73fb80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
• InChI: InChI=1S/C61H98O27/c1-24-36(65)40(69)44(73)51(81-24)86-48-31(23-78-26(3)62)84-50(47(76)43(48)72)80-22-30-39(68)42(71)46(75)53(83-30)88-55(77)61-18-17-56(4,5)19-28(61)27-11-12-33-58(8)15-14-35(57(6,7)32(58)13-16-59(33,9)60(27,10)20-34(61)64)85-54-49(38(67)29(63)21-79-54)87-52-45(74)41(70)37(66)25(2)82-52/h11,24-25,28-54,63-76H,12-23H2,1-10H3
• InChI Key: ZCCWQTVZGNRCJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₈O₂₇
• Molecular Weight: 1263.40 g/mol
• Exact Mass: 1262.62954785 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: -0.80

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	97.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.64%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.92%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.88%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.52%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.42%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.32%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.86%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.27%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.56%	96.61%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.54%	94.75%
CHEMBL5028	O14672	ADAM10	85.00%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.90%	92.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.06%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.86%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.45%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.15%	94.33%

Plants that contains it

• Hedera helix
• Oreopanax guatemalensis

Cross-Links

• PubChem: 162888177
• LOTUS: LTS0074162
• wikiData: Q105371033