2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(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: c0b5e51b-bffd-4ed7-b16e-5d0aa98dce3a
• 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]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(CCC(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)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(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)C)C)C)OC1
• InChI: InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3
• InChI Key: JNTJNUDLVQQYGM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₈
• Molecular Weight: 903.10 g/mol
• Exact Mass: 902.48751551 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 1.20

Synonyms

• Yuccoside C

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	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.82%	98.10%
CHEMBL233	P35372	Mu opioid receptor	94.06%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.07%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.69%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.47%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.93%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.91%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.32%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	88.75%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.74%	96.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.92%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.35%	97.86%
CHEMBL226	P30542	Adenosine A1 receptor	86.30%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.32%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.29%	92.94%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.07%	97.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.86%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.93%	96.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.91%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.83%	96.77%
CHEMBL206	P03372	Estrogen receptor alpha	82.76%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.67%	93.10%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.66%	96.67%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.47%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.25%	95.36%

Plants that contains it

• Agave utahensis
• Solanum dulcamara
• Tribulus terrestris

Cross-Links

• PubChem: 14104212
• LOTUS: LTS0196420
• wikiData: Q105132100