5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxane-3,4-diol

Details

• Internal ID: cd805de6-ca06-4f8d-a344-a87a826845d3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxane-3,4-diol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(CO8)(CO)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(CO8)(CO)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C38H60O12/c1-19-7-12-38(46-16-19)20(2)28-26(50-38)14-25-23-6-5-21-13-22(8-10-35(21,3)24(23)9-11-36(25,28)4)47-33-30(42)29(41)31(27(15-39)48-33)49-34-32(43)37(44,17-40)18-45-34/h5,19-20,22-34,39-44H,6-18H2,1-4H3
• InChI Key: HSFUKIRWXZECRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₂
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.40847734 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.30

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
CHEMBL226	P30542	Adenosine A1 receptor	98.97%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.26%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.32%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.93%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.53%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.46%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.23%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.47%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.60%	94.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.49%	86.92%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.20%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	86.05%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.02%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.66%	94.62%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.47%	98.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.18%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	82.07%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.80%	92.32%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.23%	96.90%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.21%	95.71%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.91%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.84%	96.61%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.36%	97.28%

Plants that contains it

• Costus afer

Cross-Links

• PubChem: 73092076
• LOTUS: LTS0081843
• wikiData: Q105033020