2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 98657178-4599-4730-b0f4-efd1b72818f1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(14-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)13-24-22-6-5-20-11-21(12-29(49)44(20,4)23(22)8-9-43(24,30)3)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3
• InChI Key: BPCZJBXLAYHPQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₉
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.48243013 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 0.20

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	97.46%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.39%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.87%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	93.65%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.32%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.36%	100.00%
CHEMBL233	P35372	Mu opioid receptor	92.14%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.48%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	90.98%	97.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.55%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.20%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	87.20%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.59%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.50%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.28%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	81.71%	95.00%
CHEMBL206	P03372	Estrogen receptor alpha	81.63%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.10%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	81.08%	95.93%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.99%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.51%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.24%	95.58%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.09%	93.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.02%	91.24%

Plants that contains it

• Boesenbergia rotunda
• Dracaena angustifolia

Cross-Links

• PubChem: 162971644
• LOTUS: LTS0200654
• wikiData: Q105132189