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Antibiotic MA 144U1

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 940ba92d-bfd7-487c-851c-faf7a20e5fea
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-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3
InChI Key DEGUCPPGAZTULS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H55NO16
Molecular Weight 829.90 g/mol
Exact Mass 829.35208467 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.92
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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Antibiotic MA 144U1
MA144 U1
1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-4-O-((2,6-dideoxy-alpha-L-lyxo-hexopyranosyl(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl(1-4)-O-3-(dimethylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-2,7-dihydroxy-, methyl ester
DTXSID70983831
Methyl 4-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

2D Structure

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2D Structure of Antibiotic MA 144U1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8018 80.18%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4015 40.15%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.9018 90.18%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7592 75.92%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.8635 86.35%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.8224 82.24%
CYP2C9 inhibition - 0.8802 88.02%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.5646 56.46%
CYP2C8 inhibition - 0.6035 60.35%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis + 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.8375 83.75%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7975 79.75%
Acute Oral Toxicity (c) II 0.4556 45.56%
Estrogen receptor binding + 0.8673 86.73%
Androgen receptor binding + 0.8238 82.38%
Thyroid receptor binding + 0.5413 54.13%
Glucocorticoid receptor binding + 0.8370 83.70%
Aromatase binding + 0.7692 76.92%
PPAR gamma + 0.8248 82.48%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9273 92.73%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.81% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.76% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.93% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.73% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.84% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.74% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.39% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 88.26% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.84% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.96% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.47% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.39% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.31% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.74% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.82% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.32% 83.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.10% 96.67%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.87% 85.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.93% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.80% 97.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.00% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 152700
LOTUS LTS0205900
wikiData Q82970828