Tenuifoliose A

Details

• Internal ID: ee3b0c6d-625d-4b71-9afa-02f978511c93
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[4-[5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]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)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• 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)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)C
• InChI: InChI=1S/C62H76O35/c1-27(67)83-24-39-51(86-29(3)69)53(92-58-48(79)46(77)43(74)36(21-64)87-58)50(81)60(89-39)93-54-52(91-42(73)18-13-31-11-16-35(71)33(19-31)20-63)40(25-84-28(2)68)90-61(55(54)94-59-49(80)47(78)44(75)37(22-65)88-59)97-62(26-85-41(72)17-12-30-9-14-34(70)15-10-30)56(45(76)38(23-66)96-62)95-57(82)32-7-5-4-6-8-32/h4-19,36-40,43-56,58-61,63-66,70-71,74-81H,20-26H2,1-3H3/b17-12+,18-13+
• InChI Key: YFGGZRSNRSSQAZ-PWDIZTEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₇₆O₃₅
• Molecular Weight: 1381.20 g/mol
• Exact Mass: 1380.4167141 g/mol
• Topological Polar Surface Area (TPSA): 524.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -4.91
• H-Bond Acceptor: 35
• H-Bond Donor: 14
• Rotatable Bonds: 26

Synonyms

• 139682-01-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6630	66.30%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.9286	92.86%
Subcellular localzation	Mitochondria	0.7625	76.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8076	80.76%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7860	78.60%
P-glycoprotein inhibitior	+	0.7442	74.42%
P-glycoprotein substrate	+	0.5982	59.82%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8199	81.99%
CYP2C9 inhibition	-	0.8574	85.74%
CYP2C19 inhibition	-	0.8624	86.24%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.8443	84.43%
CYP2C8 inhibition	+	0.8622	86.22%
CYP inhibitory promiscuity	-	0.7498	74.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6954	69.54%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.8358	83.58%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7192	71.92%
Micronuclear	-	0.5826	58.26%
Hepatotoxicity	-	0.8789	87.89%
skin sensitisation	-	0.8449	84.49%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6675	66.75%
Acute Oral Toxicity (c)	III	0.6097	60.97%
Estrogen receptor binding	+	0.7828	78.28%
Androgen receptor binding	+	0.7479	74.79%
Thyroid receptor binding	+	0.6405	64.05%
Glucocorticoid receptor binding	+	0.7330	73.30%
Aromatase binding	+	0.5662	56.62%
PPAR gamma	+	0.7983	79.83%
Honey bee toxicity	-	0.6304	63.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9821	98.21%

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	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.72%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.47%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.55%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.66%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.05%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.89%	94.62%
CHEMBL226	P30542	Adenosine A1 receptor	90.88%	95.93%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.61%	83.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.85%	89.44%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.74%	94.80%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.19%	91.71%
CHEMBL4208	P20618	Proteasome component C5	87.15%	90.00%
CHEMBL3194	P02766	Transthyretin	86.87%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.16%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.62%	95.83%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.40%	89.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.97%	93.10%
CHEMBL5255	O00206	Toll-like receptor 4	81.72%	92.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.08%	99.15%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.67%	94.08%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 145865806
• LOTUS: LTS0068327
• wikiData: Q104388776