2-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 24c102d0-defc-4926-809e-ed8b4f9c7c71
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C51H82O24/c1-20-32(56)35(59)38(62)44(67-20)74-43-40(64)41(72-47-42(37(61)34(58)29(17-54)70-47)73-45-39(63)36(60)33(57)28(16-53)69-45)30(18-55)71-46(43)68-24-8-10-48(3)23(13-24)5-6-25-26(48)9-11-49(4)27(25)14-31-51(49,65)21(2)50(75-31)12-7-22(15-52)19-66-50/h5,20-22,24-47,52-65H,6-19H2,1-4H3
• InChI Key: GSGQSQMBMTTYFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₄
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.51960348 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.12%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.31%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	94.23%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.88%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	93.10%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	92.89%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.97%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.42%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.01%	93.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.21%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.17%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.62%	94.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.40%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.82%	94.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.40%	91.71%
CHEMBL325	Q13547	Histone deacetylase 1	81.51%	95.92%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.36%	89.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.71%	97.79%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%

Plants that contains it

• Lilium regale

Cross-Links

• PubChem: 162881528
• LOTUS: LTS0194314
• wikiData: Q105017131