[6-[6-[(3-Acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-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: 907c3b4a-0b1c-4a8c-81e5-7fd08b311797
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: [6-[6-[(3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-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/h14-15,18,22-23,26,28-29,39-40,48,50,53-55H,10-13,16-17H2,1-9H3
• InChI Key: ZYPYHMZLLIDAAL-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): 259.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 17
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9152	91.52%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5904	59.04%
OATP2B1 inhibitior	-	0.7208	72.08%
OATP1B1 inhibitior	+	0.8056	80.56%
OATP1B3 inhibitior	-	0.2383	23.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8966	89.66%
P-glycoprotein inhibitior	+	0.7573	75.73%
P-glycoprotein substrate	+	0.7837	78.37%
CYP3A4 substrate	+	0.7339	73.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.7832	78.32%
CYP2C9 inhibition	-	0.8462	84.62%
CYP2C19 inhibition	-	0.7969	79.69%
CYP2D6 inhibition	-	0.9083	90.83%
CYP1A2 inhibition	-	0.7595	75.95%
CYP2C8 inhibition	+	0.7786	77.86%
CYP inhibitory promiscuity	-	0.8944	89.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.6559	65.59%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	+	0.5630	56.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4322	43.22%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8452	84.52%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7285	72.85%
Acute Oral Toxicity (c)	II	0.4292	42.92%
Estrogen receptor binding	+	0.8329	83.29%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.5502	55.02%
Glucocorticoid receptor binding	+	0.7827	78.27%
Aromatase binding	+	0.7409	74.09%
PPAR gamma	+	0.8046	80.46%
Honey bee toxicity	-	0.6647	66.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9833	98.33%

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%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.62%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.89%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.16%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.41%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.37%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.11%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.97%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.78%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.64%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.52%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.52%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.27%	94.33%
CHEMBL1871	P10275	Androgen Receptor	88.11%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.11%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.91%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.33%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	87.10%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.08%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.25%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	85.98%	94.73%
CHEMBL4015	P41597	C-C chemokine receptor type 2	85.87%	98.57%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.71%	96.47%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	85.55%	80.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.38%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.10%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.03%	93.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.87%	92.94%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.77%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.47%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.46%	91.07%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.21%	95.58%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.14%	85.30%
CHEMBL2535	P11166	Glucose transporter	80.41%	98.75%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.08%	92.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78410719
• LOTUS: LTS0074214
• wikiData: Q104202936