Alcindoromycin

Details

• Internal ID: 25c3f9fb-5925-4b87-8601-8e2b584933c6
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: methyl 4-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• InChI: InChI=1S/C41H53NO17/c1-7-41(52)14-25(29-18(33(41)40(51)53-6)10-19-30(36(29)49)37(50)32-22(44)9-8-21(43)31(32)35(19)48)57-26-11-20(42-5)38(16(3)55-26)58-28-13-24(46)39(17(4)56-28)59-27-12-23(45)34(47)15(2)54-27/h8-10,15-17,20,23-28,33-34,38-39,42-47,49,52H,7,11-14H2,1-6H3
• InChI Key: CBGCONJOKUKTHC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₃NO₁₇
• Molecular Weight: 831.90 g/mol
• Exact Mass: 831.33134922 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 18
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

• 72586-21-1
• methyl 4-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• BRN 1418624
• NSC304415
• NSC 304415
• NSC-304415
• 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-4-((O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(methylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,11-dioxo-2-ethyl-2,5,7,10-tetrahydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-
• 1-Naphthacenecarboxylic acid, 4-((O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-2,3,6-trideoxy-3-(methylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-, methyl ester, (1R-(1alpha,2beta,4beta))-
• N-demethyl,(4''-alpha-2-deoxy-L-fucosyl)muusetamycin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7509	75.09%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	1.0000	100.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Nucleus	0.6146	61.46%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6784	67.84%
P-glycoprotein inhibitior	+	0.7377	73.77%
P-glycoprotein substrate	+	0.8125	81.25%
CYP3A4 substrate	+	0.7038	70.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.8886	88.86%
CYP2C9 inhibition	-	0.9186	91.86%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.4936	49.36%
CYP inhibitory promiscuity	-	0.8802	88.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5956	59.56%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9086	90.86%
Skin irritation	-	0.8000	80.00%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	+	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.8877	88.77%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8062	80.62%
Acute Oral Toxicity (c)	II	0.5480	54.80%
Estrogen receptor binding	+	0.8509	85.09%
Androgen receptor binding	+	0.8027	80.27%
Thyroid receptor binding	+	0.5295	52.95%
Glucocorticoid receptor binding	+	0.8004	80.04%
Aromatase binding	+	0.7456	74.56%
PPAR gamma	+	0.8005	80.05%
Honey bee toxicity	-	0.7035	70.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9054	90.54%

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	99.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.26%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.32%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.03%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.72%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.72%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.92%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	89.65%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.94%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.71%	95.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.30%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.20%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.07%	91.07%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.44%	85.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.14%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	84.47%	95.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.03%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.12%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	81.97%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.91%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.39%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.71%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.10%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 99989
• LOTUS: LTS0052356
• wikiData: Q67130995