2-[4,5-Dihydroxy-2-(1,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 31c1daac-4d82-4466-a35c-45d293f0ba3f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(1,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4(CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4(CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)OC1
• InChI: InChI=1S/C46H74O17/c1-20-7-14-46(57-18-20)21(2)30-25(63-46)16-29-44(5)11-8-23-15-24(9-12-43(23,4)28(44)10-13-45(29,30)6)59-42-39(62-41-38(55)34(51)31(48)22(3)58-41)36(53)33(50)27(61-42)19-56-40-37(54)35(52)32(49)26(17-47)60-40/h8,20-22,24-42,47-55H,7,9-19H2,1-6H3
• InChI Key: PBPYCGZPPTVJFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₇
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.41%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.43%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.78%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.44%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.72%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.72%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.25%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.93%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.99%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.86%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.78%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.34%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.21%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.18%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.03%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.55%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.44%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.18%	95.89%
CHEMBL1977	P11473	Vitamin D receptor	80.59%	99.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.46%	95.83%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.38%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	80.19%	98.10%

Plants that contains it

• Lilium candidum

Cross-Links

• PubChem: 162986515
• LOTUS: LTS0183397
• wikiData: Q105205345