(3S,4S,5S,6R)-2-[(3R,5S,6R)-4-hydroxy-6-[[16-hydroxy-6-methoxy-7,9-dimethyl-6-[3-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methoxy]-2-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 0966d583-c2d3-4a6e-bc63-aca1c6af17a7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (3S,4S,5S,6R)-2-[(3R,5S,6R)-4-hydroxy-6-[[16-hydroxy-6-methoxy-7,9-dimethyl-6-[3-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methoxy]-2-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)OC1(CCC(=C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@@H](OC([C@@H](C2O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)CO)OCC45CCC(CC4=CCC6C5CCC7(C6CC8C7C(C(O8)(CCC(=C)CO[C@H]9[C@H](C([C@@H](C(O9)CO)O)O)O)OC)C)C)O)O)O)O
• InChI: InChI=1S/C52H84O23/c1-21(19-67-46-40(62)39(61)36(58)31(17-53)71-46)9-14-52(66-6)22(2)33-30(75-52)16-29-27-8-7-25-15-26(55)10-13-51(25,28(27)11-12-50(29,33)5)20-68-49-45(74-48-42(64)38(60)35(57)24(4)70-48)43(65)44(32(18-54)72-49)73-47-41(63)37(59)34(56)23(3)69-47/h7,22-24,26-49,53-65H,1,8-20H2,2-6H3/t22?,23-,24-,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,37+,38+,39?,40+,41+,42+,43?,44+,45+,46-,47?,48?,49-,50?,51?,52?/m1/s1
• InChI Key: ATHICKWSAHTNIX-WUUBJLDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₃
• Molecular Weight: 1077.20 g/mol
• Exact Mass: 1076.54033892 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -1.90

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.33%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.68%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.19%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	90.14%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.66%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.72%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL1871	P10275	Androgen Receptor	87.73%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.27%	87.16%
CHEMBL5255	O00206	Toll-like receptor 4	85.08%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.55%	97.25%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	82.98%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.32%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.86%	93.56%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	81.70%	95.00%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.96%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.87%	96.00%
CHEMBL237	P41145	Kappa opioid receptor	80.71%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	80.60%	97.79%

Plants that contains it

• Agave decipiens

Cross-Links

• PubChem: 162817612
• LOTUS: LTS0095197
• wikiData: Q104918421