Pluramycin A

Details

• Internal ID: 679e50c1-9322-4bc6-ad15-b82c493717f1
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: [4-(dimethylamino)-6-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
• InChI: InChI=1S/C43H52N2O11/c1-12-13-30-43(7,56-30)31-17-27(47)32-19(2)14-25-34(40(32)55-31)39(51)35-33(38(25)50)23(28-16-26(44(8)9)36(48)20(3)52-28)15-24(37(35)49)29-18-42(6,45(10)11)41(21(4)53-29)54-22(5)46/h12-15,17,20-21,26,28-30,36,41,48-49H,16,18H2,1-11H3/b13-12+
• InChI Key: BQCHGWYGWQEMTJ-OUKQBFOZSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₂O₁₁
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.35711048 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 13
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• Pluramycin
• 11016-27-6
• [4-(dimethylamino)-6-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate
• NSC 21205
• BRN 1615057
• DTXSID001028334
• 10-(4-O-Acetyl-2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-11-hydroxy-5-methyl-2-(2-methyl-3-(1-propenyl)oxir anyl)-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-4H-anthra(1,2-b)pyran-4,7,12-trione
• 4H-Anthra(1,2-b)pyran-4,7,12-trione, 10-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-11-hydroxy-5-methyl-2-(2-methyl-3-(1-propenyl)oxiranyl)-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-
• Q15425256

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8625	86.25%
Caco-2	-	0.8457	84.57%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4509	45.09%
OATP2B1 inhibitior	-	0.5603	56.03%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.9087	90.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9673	96.73%
P-glycoprotein inhibitior	+	0.7920	79.20%
P-glycoprotein substrate	+	0.8618	86.18%
CYP3A4 substrate	+	0.7373	73.73%
CYP2C9 substrate	-	0.5980	59.80%
CYP2D6 substrate	-	0.8158	81.58%
CYP3A4 inhibition	-	0.6623	66.23%
CYP2C9 inhibition	-	0.7928	79.28%
CYP2C19 inhibition	-	0.7845	78.45%
CYP2D6 inhibition	-	0.8160	81.60%
CYP1A2 inhibition	-	0.6509	65.09%
CYP2C8 inhibition	+	0.7316	73.16%
CYP inhibitory promiscuity	-	0.8076	80.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4611	46.11%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9096	90.96%
Skin irritation	-	0.7866	78.66%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4567	45.67%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8731	87.31%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.5224	52.24%
Estrogen receptor binding	+	0.8300	83.00%
Androgen receptor binding	+	0.7458	74.58%
Thyroid receptor binding	+	0.5627	56.27%
Glucocorticoid receptor binding	+	0.8277	82.77%
Aromatase binding	+	0.6723	67.23%
PPAR gamma	+	0.7923	79.23%
Honey bee toxicity	-	0.6349	63.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9741	97.41%

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	99.74%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.71%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.35%	95.64%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.44%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.25%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.25%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.20%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	88.98%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.89%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.82%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.96%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.77%	93.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.24%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.14%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.01%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	83.67%	80.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.88%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.89%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.66%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.54%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.47%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5906990
• LOTUS: LTS0031911
• wikiData: Q15425256