Methyl 10-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: f7a19ada-f8a7-4ccc-aea4-e8944e87add4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 10-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-13-methoxy-2,2,6a,6b,9,12a-hexamethyl-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(C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC)O)C)OC)C)C)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)OC)O)C)OC)C)C)CO)O)O)OC8C(C(C(CO8)O)O)O)O)O
• InChI: InChI=1S/C49H80O19/c1-22-31(54)34(57)37(67-40-36(59)32(55)25(52)20-63-40)41(64-22)68-38-35(58)33(56)27(19-50)65-42(38)66-30-11-12-45(4)28(46(30,5)21-51)10-13-47(6)39(45)26(61-8)16-23-24-17-44(2,3)14-15-49(24,43(60)62-9)29(53)18-48(23,47)7/h16,22,24-42,50-59H,10-15,17-21H2,1-9H3
• InChI Key: LWZUUXAVNOVYBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₉
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.52938032 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: 1.20

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	98.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.45%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.04%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.02%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.74%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.23%	95.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.22%	91.65%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.07%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.70%	94.33%
CHEMBL5028	O14672	ADAM10	84.60%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.10%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.87%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.88%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.87%	96.90%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.49%	92.78%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.48%	91.24%

Plants that contains it

• Nigella sativa

Cross-Links

• PubChem: 162930317
• LOTUS: LTS0079974
• wikiData: Q105158695