(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-14,16,17-triol

Details

• Internal ID: 5b16b99e-2cc1-4e2f-a0b3-8f6149235068
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-14,16,17-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5(C4(C(CC(C5O)O)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@@H]([C@@H]5O)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
• InChI: InChI=1S/C40H68O17/c1-17(16-53-35-32(49)30(47)28(45)24(14-41)54-35)6-11-40(52-5)18(2)27-23(56-40)12-21-19-7-10-39(57-36-33(50)31(48)29(46)25(15-42)55-36)34(51)22(43)13-26(44)38(39,4)20(19)8-9-37(21,27)3/h17-36,41-51H,6-16H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40+/m0/s1
• InChI Key: PRZNANCAPPAZGV-NDKFKRRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₇
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.44565070 g/mol
• Topological Polar Surface Area (TPSA): 278.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.90%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.25%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.67%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	90.36%	98.10%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.39%	92.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.13%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.79%	92.86%
CHEMBL2996	Q05655	Protein kinase C delta	88.16%	97.79%
CHEMBL1871	P10275	Androgen Receptor	87.32%	96.43%
CHEMBL4581	P52732	Kinesin-like protein 1	86.87%	93.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.41%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	85.64%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.48%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.99%	95.89%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	83.24%	87.38%
CHEMBL1937	Q92769	Histone deacetylase 2	82.83%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.62%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.28%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.87%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.26%	92.78%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.86%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.82%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.50%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.32%	95.83%

Plants that contains it

• Aspidistra elatior
• Jatropha curcas
• Jatropha multifida

Cross-Links

• PubChem: 162871367
• LOTUS: LTS0222092
• wikiData: Q105249227