[6-[6-[(3-Acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate

Details

• Internal ID: bedf33ab-e3f2-487c-ad90-bb610f5a6a6c
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: [6-[6-[(3-acetyl-4a,6,12a-trihydroxy-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,12-dihydrotetracen-1-yl)oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2,4-dimethylhept-2-enoate
• InChI: InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,31,39-40,48,53-55H,10-13,16-17H2,1-9H3
• InChI Key: KCUVVZTYBUSUNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄O₁₇
• Molecular Weight: 854.90 g/mol
• Exact Mass: 854.33610025 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 17
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9557	95.57%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6854	68.54%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.8094	80.94%
OATP1B3 inhibitior	-	0.2979	29.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9117	91.17%
P-glycoprotein inhibitior	+	0.7582	75.82%
P-glycoprotein substrate	+	0.7850	78.50%
CYP3A4 substrate	+	0.7336	73.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.7691	76.91%
CYP2C9 inhibition	-	0.8390	83.90%
CYP2C19 inhibition	-	0.7685	76.85%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.6703	67.03%
CYP2C8 inhibition	+	0.7794	77.94%
CYP inhibitory promiscuity	-	0.9117	91.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9045	90.45%
Skin irritation	-	0.6503	65.03%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	+	0.5630	56.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4227	42.27%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8450	84.50%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7226	72.26%
Acute Oral Toxicity (c)	II	0.4111	41.11%
Estrogen receptor binding	+	0.8338	83.38%
Androgen receptor binding	+	0.7415	74.15%
Thyroid receptor binding	+	0.5648	56.48%
Glucocorticoid receptor binding	+	0.7890	78.90%
Aromatase binding	+	0.7261	72.61%
PPAR gamma	+	0.8032	80.32%
Honey bee toxicity	-	0.6606	66.06%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	99.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.77%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.07%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.37%	97.28%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.98%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.19%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.99%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.79%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.72%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.51%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.82%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.27%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.13%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.02%	94.33%
CHEMBL2996	Q05655	Protein kinase C delta	86.23%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	85.62%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.85%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.77%	96.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.71%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.52%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.40%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.01%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.75%	92.94%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.24%	98.57%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.25%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.94%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	80.05%	92.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.00%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163061947
• LOTUS: LTS0150797
• wikiData: Q104170163