[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] 9-(acetyloxymethyl)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: 00eac016-2279-495e-94bc-3a81a938f278
• 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] 9-(acetyloxymethyl)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C50H80O20/c1-21-11-14-50(16-15-48(7)25(31(50)22(21)2)9-10-30-46(5)17-26(53)41(62)47(6,20-65-24(4)52)29(46)12-13-49(30,48)8)45(63)70-44-38(60)35(57)33(55)28(68-44)19-64-42-39(61)36(58)40(27(18-51)67-42)69-43-37(59)34(56)32(54)23(3)66-43/h9,21-23,26-44,51,53-62H,10-20H2,1-8H3
• InChI Key: HUHPZZGDDVIBQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₀
• Molecular Weight: 1001.20 g/mol
• Exact Mass: 1000.52429494 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: 0.10

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	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.56%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.79%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.93%	91.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.87%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.33%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.85%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.83%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.17%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.15%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.93%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.93%	94.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.56%	81.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.51%	96.77%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 162993175
• LOTUS: LTS0225511
• wikiData: Q105033786