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

Details

• Internal ID: b6a6be9f-0714-4f0b-b38d-b032c0243908
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(CO9)O)O)O)O)C)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(CO9)O)O)O)O)C)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C53H86O23/c1-22-31(58)34(61)38(65)45(71-22)74-41-27(18-54)72-43(40(67)36(41)63)70-20-28-33(60)35(62)39(66)46(73-28)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(56)42(75-44-37(64)32(59)26(57)19-69-44)50(5,21-55)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3
• InChI Key: BANGTFOCXNFIKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -1.80

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	99.38%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.04%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.45%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.74%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.70%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.43%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.72%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.64%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.01%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.04%	87.67%
CHEMBL226	P30542	Adenosine A1 receptor	84.85%	95.93%
CHEMBL2581	P07339	Cathepsin D	83.73%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.36%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.19%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.43%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.41%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.17%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.98%	83.57%
CHEMBL5028	O14672	ADAM10	80.65%	97.50%

Plants that contains it

• Hedera colchica

Cross-Links

• PubChem: 162880862
• LOTUS: LTS0071362
• wikiData: Q104922318