tribufuroside J

Details

• Internal ID: 5e2eda30-9832-45ef-b351-9f3a0d5a97b5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-6-[(3R)-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-6-en-10-one
• InChI: InChI=1S/C45H72O20/c1-17(16-59-41-37(56)34(53)32(51)27(13-46)62-41)5-8-24-18(2)31-26(60-24)10-22-20-7-6-19-9-25(23(49)12-44(19,3)21(20)11-30(50)45(22,31)4)61-42-39(58)36(55)40(29(15-48)64-42)65-43-38(57)35(54)33(52)28(14-47)63-43/h17,19-23,25-29,31-43,46-49,51-58H,5-16H2,1-4H3/t17-,19+,20-,21+,22+,23-,25-,26+,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43+,44+,45-/m1/s1
• InChI Key: AWWVKHZKGAHTIQ-ROKVRMLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₂₀
• Molecular Weight: 933.00 g/mol
• Exact Mass: 932.46169468 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.68
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7742	77.42%
Caco-2	-	0.8823	88.23%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7887	78.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8375	83.75%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6904	69.04%
P-glycoprotein inhibitior	+	0.7362	73.62%
P-glycoprotein substrate	+	0.6262	62.62%
CYP3A4 substrate	+	0.7355	73.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.9132	91.32%
CYP2C8 inhibition	+	0.5915	59.15%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9079	90.79%
Skin irritation	+	0.5363	53.63%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.8215	82.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7282	72.82%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9216	92.16%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8218	82.18%
Acute Oral Toxicity (c)	I	0.7446	74.46%
Estrogen receptor binding	+	0.8332	83.32%
Androgen receptor binding	+	0.7576	75.76%
Thyroid receptor binding	-	0.5268	52.68%
Glucocorticoid receptor binding	+	0.6483	64.83%
Aromatase binding	+	0.6789	67.89%
PPAR gamma	+	0.7545	75.45%
Honey bee toxicity	-	0.5799	57.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9343	93.43%

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	96.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	94.20%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	90.73%	92.98%
CHEMBL4581	P52732	Kinesin-like protein 1	89.69%	93.18%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.68%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.98%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.54%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.04%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.54%	94.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.76%	96.37%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.42%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.21%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.98%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.95%	97.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.67%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.49%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.14%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.08%	95.83%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.06%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.04%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.46%	97.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.21%	94.66%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 162899513
• LOTUS: LTS0155276
• wikiData: Q104920343