2-[2-[2-[6-(3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: fd60d82b-e3ff-4a15-b5a9-f5f6d0d92a2d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[2-[6-(3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CC(C(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)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CC(C(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)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C56H90O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h5,19-20,22-53,57-73H,6-18H2,1-4H3
• InChI Key: QNXZSNCVVMAUPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₉
• Molecular Weight: 1227.30 g/mol
• Exact Mass: 1226.55677683 g/mol
• Topological Polar Surface Area (TPSA): 455.00 Ų
• XlogP: -4.70

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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.71%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.56%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.77%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.74%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.77%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.29%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.12%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	88.77%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.28%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.69%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.48%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.31%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.26%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.86%	95.83%
CHEMBL237	P41145	Kappa opioid receptor	81.36%	98.10%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.68%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	80.63%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	80.32%	94.73%

Plants that contains it

• Cestrum nocturnum

Cross-Links

• PubChem: 85085120
• LOTUS: LTS0124998
• wikiData: Q105224725