spicatosideB

Details

• Internal ID: 4d87c207-eb65-4d43-bfbc-4f5aed3fe00e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-methyl-6-[5',7,9,13-tetramethyl-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3
• InChI Key: RMIQIULKBBCLIL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₂
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.42412741 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.50

Synonyms

• Liriopesides B
• FT-0775875

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	97.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.58%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	88.55%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.69%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.75%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.66%	86.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	84.42%	98.99%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.64%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.21%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.87%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.59%	94.08%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 14682457
• LOTUS: LTS0128472
• wikiData: Q105240800