Trigofoenoside D-1

Details

• Internal ID: d10a78b0-16d1-4752-b1dd-672152a2dcea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
• InChI: InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22-,23+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50-,51-,52+/m0/s1
• InChI Key: LOSNTJHBTWBJCC-OCFNRMRNSA-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: -0.70

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.37%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.97%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.35%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.71%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.45%	93.56%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.54%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.31%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	86.12%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.52%	94.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.31%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.21%	94.75%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.92%	98.46%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.71%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.19%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.60%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.48%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.43%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.36%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 163050700
• LOTUS: LTS0075898
• wikiData: Q105154894