2-[5-Hydroxy-6-(hydroxymethyl)-2-[4-methoxy-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-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: b5ba2fab-9a36-4dc1-8e7a-58c917a11bab
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-[4-methoxy-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-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3(CCC4C(C3CC2(OC15CCC(O5)(C)COC6C(C(C(C(O6)CO)O)O)O)OC)CC=C7C4(CCC(C7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C
• SMILES (Isomeric): CC1C2C3(CCC4C(C3CC2(OC15CCC(O5)(C)COC6C(C(C(C(O6)CO)O)O)O)OC)CC=C7C4(CCC(C7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C
• InChI: InChI=1S/C51H82O23/c1-21-42-49(5)12-10-26-25(27(49)16-51(42,64-6)74-50(21)14-13-47(3,73-50)20-66-44-38(62)36(60)33(57)29(17-52)69-44)8-7-23-15-24(9-11-48(23,26)4)68-46-41(72-45-39(63)35(59)31(55)22(2)67-45)40(34(58)30(18-53)70-46)71-43-37(61)32(56)28(54)19-65-43/h7,21-22,24-46,52-63H,8-20H2,1-6H3
• InChI Key: VBKFSANNDKKERR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₃
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.52468886 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: -1.60

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	98.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.89%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.49%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.73%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.51%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.64%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.63%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.58%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.64%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.43%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.24%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.18%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.71%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.86%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.73%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.71%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.51%	95.52%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 162897156
• LOTUS: LTS0222110
• wikiData: Q105283296