[(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

Details

• Internal ID: 5bfad09c-604e-4df1-b41c-054512976940
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: [(3R,4S,5R,6S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• InChI: InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29+/m1/s1
• InChI Key: YJQPYGGHQPGBLI-HYFMXHDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆N₂O₁₁
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.23190997 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	1.0000	100.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4483	44.83%
OATP2B1 inhibitior	+	1.0000	100.00%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9212	92.12%
MATE1 inhibitior	-	0.8854	88.54%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9656	96.56%
P-glycoprotein inhibitior	+	0.7728	77.28%
P-glycoprotein substrate	+	0.7779	77.79%
CYP3A4 substrate	+	0.6888	68.88%
CYP2C9 substrate	+	0.5967	59.67%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	-	0.7934	79.34%
CYP2C9 inhibition	-	0.7263	72.63%
CYP2C19 inhibition	-	0.7331	73.31%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	-	0.8072	80.72%
CYP2C8 inhibition	+	0.7688	76.88%
CYP inhibitory promiscuity	-	0.7844	78.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.7951	79.51%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.5115	51.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.9125	91.25%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8445	84.45%
Acute Oral Toxicity (c)	III	0.7684	76.84%
Estrogen receptor binding	+	0.8174	81.74%
Androgen receptor binding	+	0.7884	78.84%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	+	0.7703	77.03%
Aromatase binding	+	0.7479	74.79%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.7293	72.93%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9896	98.96%

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	99.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.45%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.56%	89.34%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	96.10%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.45%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.24%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.36%	83.57%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	91.11%	85.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.87%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.31%	94.42%
CHEMBL340	P08684	Cytochrome P450 3A4	90.15%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.99%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.20%	96.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.52%	94.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.51%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	88.43%	90.20%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.11%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.49%	97.28%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.43%	89.62%
CHEMBL3194	P02766	Transthyretin	84.32%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.59%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.86%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.63%	96.95%
CHEMBL2535	P11166	Glucose transporter	82.61%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.26%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	82.23%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.14%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.86%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.21%	92.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.14%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54686913
• LOTUS: LTS0052119
• wikiData: Q105349405