9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

Details

• Internal ID: 9e5dd301-0a56-4230-916e-18cc4ed7566d
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: 9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• InChI: InChI=1S/C48H68N2O15/c1-10-48(65-36-20-28(49(6)7)41(53)24(4)60-36)19-18-27-38(45(57)40-39(43(27)55)44(56)37-26(42(40)54)12-11-13-31(37)52)47(48)64-35-21-29(50(8)9)46(25(5)61-35)63-34-17-15-32(23(3)59-34)62-33-16-14-30(51)22(2)58-33/h11-13,22-25,28-30,32-36,41,46-47,51-53,55,57H,10,14-21H2,1-9H3
• InChI Key: KHLMWLKHVMVXMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₈N₂O₁₅
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.46196947 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.42
• 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	+	0.7881	78.81%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6015	60.15%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.8550	85.50%
OATP1B3 inhibitior	+	0.9078	90.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9314	93.14%
P-glycoprotein inhibitior	+	0.7524	75.24%
P-glycoprotein substrate	+	0.7968	79.68%
CYP3A4 substrate	+	0.7360	73.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7290	72.90%
CYP3A4 inhibition	-	0.8198	81.98%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.8626	86.26%
CYP2D6 inhibition	-	0.8407	84.07%
CYP1A2 inhibition	-	0.7824	78.24%
CYP2C8 inhibition	+	0.5742	57.42%
CYP inhibitory promiscuity	-	0.9122	91.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.7995	79.95%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	+	0.7636	76.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.6793	67.93%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5524	55.24%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8429	84.29%
Acute Oral Toxicity (c)	II	0.5625	56.25%
Estrogen receptor binding	+	0.8629	86.29%
Androgen receptor binding	+	0.7535	75.35%
Thyroid receptor binding	+	0.5242	52.42%
Glucocorticoid receptor binding	+	0.7887	78.87%
Aromatase binding	+	0.7279	72.79%
PPAR gamma	+	0.8363	83.63%
Honey bee toxicity	-	0.6904	69.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9494	94.94%

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	99.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.35%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.23%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.96%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.62%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.54%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	93.10%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.48%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.38%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.18%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.75%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.50%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.21%	96.37%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.69%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	86.56%	97.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.47%	85.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.96%	95.64%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.29%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.25%	93.03%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.46%	96.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.46%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.48%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.15%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.08%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.07%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85106127
• LOTUS: LTS0020223
• wikiData: Q105141207