[(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[8-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: fc795486-f36e-44ef-afa8-988f9871a2a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[8-oxo-16-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhexadecanoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C78H128O33/c1-39-60(107-66-57(93)52(88)45(85)34-101-66)55(91)59(95)67(104-39)109-62-61(108-70-63(96)78(98,37-81)38-103-70)47(105-50(86)20-16-12-11-15-19-40(82)18-14-10-8-9-13-17-29-99-65-56(92)51(87)44(84)33-100-65)35-102-69(62)111-71(97)77-27-25-72(2,3)30-42(77)41-21-22-49-73(4)31-43(83)64(110-68-58(94)54(90)53(89)46(32-79)106-68)74(5,36-80)48(73)23-24-76(49,7)75(41,6)26-28-77/h21,39,42-49,51-70,79-81,83-85,87-96,98H,8-20,22-38H2,1-7H3/t39-,42-,43-,44+,45+,46+,47-,48+,49+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60-,61-,62+,63-,64-,65+,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-,78+/m0/s1
• InChI Key: UGOSANBTGKQQPL-VFLZQLDFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₂₈O₃₃
• Molecular Weight: 1593.80 g/mol
• Exact Mass: 1592.8337865 g/mol
• Topological Polar Surface Area (TPSA): 515.00 Ų
• XlogP: 0.50

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.81%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.63%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	99.59%	92.98%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.42%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.14%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.67%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.19%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.68%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.27%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.03%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	89.61%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.37%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.68%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.44%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.73%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.63%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	84.37%	90.17%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.65%	91.83%
CHEMBL340	P08684	Cytochrome P450 3A4	82.50%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.81%	89.05%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.31%	98.00%

Plants that contains it

• Physena sessiliflora

Cross-Links

• PubChem: 101488436
• LOTUS: LTS0075429
• wikiData: Q105272481