2-[4-Hydroxy-6-[[6-hydroxy-4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c181bb48-23e6-4f2b-866c-e8dfa150acec
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-[[6-hydroxy-4-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
• SMILES (Isomeric): CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C
• InChI: InChI=1S/C52H86O23/c1-21(20-67-45-38(61)37(60)34(57)30(18-53)71-45)10-15-51(65)22(2)44-50(6)14-12-28-27(29(50)17-52(44,66-7)75-51)9-8-25-16-26(11-13-49(25,28)5)70-48-43(74-47-40(63)36(59)33(56)24(4)69-47)41(64)42(31(19-54)72-48)73-46-39(62)35(58)32(55)23(3)68-46/h8,21-24,26-48,53-65H,9-20H2,1-7H3
• InChI Key: SZQBQBMHFAZGPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₃
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.55598899 g/mol
• Topological Polar Surface Area (TPSA): 355.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.56%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.60%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.29%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.93%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.11%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.24%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.82%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.44%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.15%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.51%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	84.35%	97.79%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.07%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	83.20%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.79%	91.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.34%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.33%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.28%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.81%	98.46%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.57%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	80.42%	94.73%

Plants that contains it

• Solanum viarum

Cross-Links

• PubChem: 162961198
• LOTUS: LTS0158572
• wikiData: Q105264320