[6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

Details

• Internal ID: 91bd7f61-c63f-4100-815c-94547396dd14
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• InChI: InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39,41,44H,9H2,1-6H3,(H,38,42)
• InChI Key: NOLDNICYUPLDOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₇ClN₂O₁₁
• Molecular Weight: 697.10 g/mol
• Exact Mass: 696.2085877 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.37
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	-	0.8675	86.75%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4294	42.94%
OATP2B1 inhibitior	+	0.6092	60.92%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8672	86.72%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9625	96.25%
P-glycoprotein inhibitior	+	0.7695	76.95%
P-glycoprotein substrate	+	0.7703	77.03%
CYP3A4 substrate	+	0.7278	72.78%
CYP2C9 substrate	-	0.6126	61.26%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.8180	81.80%
CYP2C9 inhibition	-	0.5979	59.79%
CYP2C19 inhibition	-	0.6369	63.69%
CYP2D6 inhibition	-	0.8654	86.54%
CYP1A2 inhibition	-	0.7642	76.42%
CYP2C8 inhibition	+	0.8481	84.81%
CYP inhibitory promiscuity	+	0.6217	62.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7738	77.38%
Carcinogenicity (trinary)	Danger	0.5015	50.15%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9239	92.39%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9309	93.09%
Ames mutagenesis	-	0.6078	60.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7152	71.52%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7795	77.95%
skin sensitisation	-	0.8468	84.68%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5973	59.73%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	+	0.8205	82.05%
Androgen receptor binding	+	0.8047	80.47%
Thyroid receptor binding	+	0.5619	56.19%
Glucocorticoid receptor binding	+	0.7237	72.37%
Aromatase binding	+	0.6945	69.45%
PPAR gamma	+	0.7550	75.50%
Honey bee toxicity	-	0.7010	70.10%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9909	99.09%

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	99.69%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.25%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.73%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	95.94%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	94.97%	91.07%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	94.88%	85.83%
CHEMBL1951	P21397	Monoamine oxidase A	93.21%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	92.97%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.04%	94.00%
CHEMBL240	Q12809	HERG	91.71%	89.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.47%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.83%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.32%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.83%	92.62%
CHEMBL2535	P11166	Glucose transporter	87.50%	98.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.40%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.64%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.30%	97.28%
CHEMBL4805	Q99572	P2X purinoceptor 7	86.25%	97.50%
CHEMBL3194	P02766	Transthyretin	85.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.77%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.23%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.92%	94.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.82%	93.40%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.71%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.48%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.23%	90.00%
CHEMBL2104	Q99571	P2X purinoceptor 4	82.03%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.42%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.26%	98.75%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.01%	85.49%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.91%	92.88%
CHEMBL4530	P00488	Coagulation factor XIII	80.83%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.62%	85.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.59%	81.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 313323
• LOTUS: LTS0243536
• wikiData: Q105182622