[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,5-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-(methylamino)benzoate

Details

• Internal ID: 87171563-b4dc-4942-b95e-846a0ef63f60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4,5-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-(methylamino)benzoate
• InChI: InChI=1S/C55H85NO20/c1-50(2)19-27-26-13-14-33-52(5)17-16-35(76-49-43(66)40(63)38(61)31(75-49)23-72-48-42(65)39(62)37(60)30(74-48)22-71-47-41(64)36(59)29(57)21-70-47)51(3,4)32(52)15-18-53(33,6)54(26,7)20-34(58)55(27,45(68)44(50)67)24-73-46(69)25-11-9-10-12-28(25)56-8/h9-13,27,29-45,47-49,56-68H,14-24H2,1-8H3/t27-,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,47-,48+,49-,52-,53+,54+,55-/m0/s1
• InChI Key: UCUWTEYSEAOILS-CYSISGIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₅NO₂₀
• Molecular Weight: 1080.30 g/mol
• Exact Mass: 1079.56649410 g/mol
• Topological Polar Surface Area (TPSA): 336.00 Ų
• XlogP: 1.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.78%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.25%	82.69%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.30%	97.09%
CHEMBL5028	O14672	ADAM10	90.53%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.98%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.57%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.98%	96.77%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.93%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.76%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.47%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.84%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.06%	91.07%
CHEMBL5957	P21589	5'-nucleotidase	86.04%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.78%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.42%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.57%	96.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.24%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	81.76%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.74%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.11%	94.33%

Plants that contains it

• Jasminanthes mucronata

Cross-Links

• PubChem: 102062665
• LOTUS: LTS0073236
• wikiData: Q105270158