Trigofoenoside G

Details

• Internal ID: 2753906e-013c-429c-9c70-18a578c08c51
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-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]oxan-2-yl]methoxy]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3
• InChI Key: BTKYWGCMCQREJD-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₇
• Molecular Weight: 1197.30 g/mol
• Exact Mass: 1196.58259765 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -4.54
• H-Bond Acceptor: 27
• H-Bond Donor: 16
• Rotatable Bonds: 17

Synonyms

• DTXSID001099072
• (3beta,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->4)]-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside
• 94714-57-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8647	86.47%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8794	87.94%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.7333	73.33%
CYP3A4 substrate	+	0.7560	75.60%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7710	77.10%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9018	90.18%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7978	79.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8458	84.58%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9554	95.54%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8605	86.05%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	+	0.5663	56.63%
Glucocorticoid receptor binding	+	0.6940	69.40%
Aromatase binding	+	0.6764	67.64%
PPAR gamma	+	0.8110	81.10%
Honey bee toxicity	-	0.6045	60.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	99.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.12%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.89%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	93.60%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.72%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.17%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.47%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.14%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	87.89%	87.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.80%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.09%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	86.19%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	84.85%	97.79%
CHEMBL1871	P10275	Androgen Receptor	84.66%	96.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.99%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.81%	97.29%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.77%	100.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.71%	92.32%
CHEMBL4581	P52732	Kinesin-like protein 1	83.69%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.69%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.55%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.30%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	82.16%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.97%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.90%	98.46%
CHEMBL5255	O00206	Toll-like receptor 4	80.51%	92.50%

Plants that contains it

• Trigonella foenum-graecum

Cross-Links

• PubChem: 131752408
• LOTUS: LTS0052938
• wikiData: Q104945691