2-[4-Hydroxy-2-(hydroxymethyl)-6-[5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: ae420893-8f15-4f6f-a272-ce048181884d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-38(60)37(59)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-47-43(71-46-40(62)36(58)33(55)22(3)66-46)41(63)42(30(18-53)69-47)70-45-39(61)35(57)32(54)21(2)65-45/h7,20-22,24-47,52-63H,8-19H2,1-6H3
• InChI Key: CAQVTBKPDXKPJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.50

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	98.63%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.34%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.26%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.15%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.88%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.52%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.69%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.29%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.77%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.96%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.11%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.36%	92.94%
CHEMBL1871	P10275	Androgen Receptor	82.89%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.43%	86.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.14%	92.50%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.66%	94.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.39%	93.56%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%

Plants that contains it

• Solanum abutiloides
• Solanum aculeatissimum

Cross-Links

• PubChem: 14010973
• LOTUS: LTS0126452
• wikiData: Q104951781