(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,4S,5'R,6R,7S,8R,9S,13R,15R,16R,18R)-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(20),11-diene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 0f70d992-63f8-4842-9a1a-8a8ed7eafe51
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2R,4S,5'R,6R,7S,8R,9S,13R,15R,16R,18R)-15,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(20),11-diene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H70O19/c1-18-6-11-45(57-17-18)19(2)29-25(64-45)12-23-21-7-10-44(56)14-26(24(48)13-43(44,5)22(21)8-9-42(23,29)4)59-41-38(63-39-35(54)33(52)30(49)20(3)58-39)37(32(51)28(16-47)61-41)62-40-36(55)34(53)31(50)27(15-46)60-40/h7-8,18-20,23-41,46-56H,6,9-17H2,1-5H3/t18-,19+,20+,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+,41-,42+,43-,44-,45-/m1/s1
• InChI Key: DWEFQZHNTHSOHD-NKXSBXEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₀O₁₉
• Molecular Weight: 915.00 g/mol
• Exact Mass: 914.45113000 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -1.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.55%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.39%	95.93%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.76%	94.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.99%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.19%	86.92%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.47%	94.08%
CHEMBL259	P32245	Melanocortin receptor 4	84.17%	95.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.67%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.69%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.23%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.22%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	81.66%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	81.30%	91.49%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.18%	91.24%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.17%	94.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.10%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.03%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.81%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.46%	94.45%

Plants that contains it

• Agapanthus inapertus

Cross-Links

• PubChem: 163191952
• LOTUS: LTS0135139
• wikiData: Q104990500