2-[4-Hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3c1385d8-f9cf-4a8c-a1a8-c8f4f0960528
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-(hydroxymethyl)-2-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• InChI: InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-41(63)37(59)34(56)23(3)68-47)43(65)44(32(19-55)72-49)73-48-42(64)39(61)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3
• InChI Key: WMQWOVNVLJJJIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₃
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.55598899 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -1.20

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.74%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.75%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.16%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.98%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.33%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.81%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.61%	96.61%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.06%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	86.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.07%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	84.81%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.52%	98.46%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.23%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.00%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.15%	94.00%
CHEMBL1871	P10275	Androgen Receptor	81.27%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.19%	92.86%
CHEMBL4581	P52732	Kinesin-like protein 1	80.69%	93.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.67%	97.29%

Plants that contains it

• Dioscorea villosa
• Lactuca sativa
• Lactuca triangulata
• Lilium candidum
• Lilium longiflorum
• Rhapis humilis
• Sabal causiarum

Cross-Links

• PubChem: 14080167
• LOTUS: LTS0102967
• wikiData: Q105383875