[3,5-Bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-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: ce18f22e-b4e7-4f10-b623-327b94633483
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,5-bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-7,8-dihydroxy-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
• InChI: InChI=1S/C64H103NO31/c1-26(69)65-35-44(94-52-40(76)37(73)30(71)20-86-52)38(74)32(21-87-51-39(75)36(72)29(70)19-85-51)91-50(35)92-34-11-12-59(6)33-10-9-27-28-17-57(2,3)13-15-62(28,16-14-60(27,7)61(33,8)47(79)42(78)46(59)58(34,4)5)56(82)96-53-45(95-55-49(81)64(84,23-68)25-89-55)41(77)43(31(18-66)90-53)93-54-48(80)63(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)
• InChI Key: YHLPKULLIREXRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₃NO₃₁
• Molecular Weight: 1382.50 g/mol
• Exact Mass: 1381.6514055 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: -4.80

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	99.23%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.60%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.13%	94.33%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.08%	95.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.05%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.74%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.00%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.63%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.45%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.29%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	85.76%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.35%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.20%	96.77%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.05%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.98%	97.14%
CHEMBL4581	P52732	Kinesin-like protein 1	80.81%	93.18%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.46%	97.28%

Plants that contains it

• Entada rheedii

Cross-Links

• PubChem: 162876610
• LOTUS: LTS0220163
• wikiData: Q105348499