Tenuifoliose J

Details

• Internal ID: 7baf52c9-6539-4c02-9c87-73ca67c19a39
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• InChI: InChI=1S/C59H72O33/c1-26(63)79-23-36-42(71)50(87-55-46(75)44(73)40(69)33(20-60)82-55)48(77)57(84-36)88-51-49(86-39(68)19-13-29-10-16-32(66)17-11-29)37(24-80-27(2)64)85-58(52(51)89-56-47(76)45(74)41(70)34(21-61)83-56)92-59(25-81-38(67)18-12-28-8-14-31(65)15-9-28)53(43(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-62,65-66,69-77H,20-25H2,1-2H3/b18-12+,19-13+
• InChI Key: IMBDWRYPYUQSAB-KLCVKJMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₇₂O₃₃
• Molecular Weight: 1309.20 g/mol
• Exact Mass: 1308.3955847 g/mol
• Topological Polar Surface Area (TPSA): 498.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -4.98
• H-Bond Acceptor: 33
• H-Bond Donor: 14
• Rotatable Bonds: 24

Synonyms

• 147742-14-1
• [2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• AKOS040760821

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7327	73.27%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.8104	81.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8079	80.79%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8161	81.61%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	+	0.5422	54.22%
CYP3A4 substrate	+	0.7060	70.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8853	88.53%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.9062	90.62%
CYP2C8 inhibition	+	0.8644	86.44%
CYP inhibitory promiscuity	-	0.7689	76.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6914	69.14%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.8337	83.37%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7263	72.63%
Micronuclear	-	0.6126	61.26%
Hepatotoxicity	-	0.8341	83.41%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5656	56.56%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	+	0.7850	78.50%
Androgen receptor binding	+	0.7395	73.95%
Thyroid receptor binding	+	0.6167	61.67%
Glucocorticoid receptor binding	+	0.7023	70.23%
Aromatase binding	+	0.5360	53.60%
PPAR gamma	+	0.7793	77.93%
Honey bee toxicity	-	0.6542	65.42%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9768	97.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.81%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.52%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.92%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.36%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.93%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.73%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.21%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.13%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.04%	89.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.79%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.42%	95.50%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.94%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.87%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.85%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.29%	95.83%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.25%	88.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 145865805
• LOTUS: LTS0243192
• wikiData: Q105115578