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

Details

• Internal ID: 117d1687-207d-4a9b-9571-78d5c0f3e26f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H80O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,20-21,23-47,51-62H,6-19H2,1-4H3
• InChI Key: XGYNVBAFYOIJRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₂
• Molecular Weight: 1033.20 g/mol
• Exact Mass: 1032.51412418 g/mol
• Topological Polar Surface Area (TPSA): 335.00 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	98.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.51%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.37%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.10%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.24%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.93%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.69%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.72%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	88.31%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.86%	94.08%
CHEMBL237	P41145	Kappa opioid receptor	85.04%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.01%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	83.95%	95.00%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.92%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.78%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL233	P35372	Mu opioid receptor	81.94%	97.93%

Plants that contains it

• Anemarrhena asphodeloides
• Aspidistra elatior
• Maianthemum atropurpureum
• Polygonatum odoratum
• Polygonatum sibiricum
• Reineckea carnea

Cross-Links

• PubChem: 12308695
• LOTUS: LTS0217548
• wikiData: Q105327918