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1-Hydroxy-MA144 S1

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 e93c3e3c-3cac-48df-add2-82aa1a3d5fcc
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name methyl (1R,2S,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14?,15?,18?,21?,22-,23?,24?,29-,30?,34?,36-/m0/s1
InChI Key PXKJRTZJMGPOGS-JNBMMWEOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45NO14
Molecular Weight 715.70 g/mol
Exact Mass 715.28400511 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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1-Hydroxy-MA144 S1
NSC219941
NSC 219941
1-Naphthacenecarboxylic acid,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl)-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R-(1.alpha.,2.beta.,4.beta.))-
1-Naphthacenecarboxylic acid,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-(2,6-dideoxy-.alpha.-L-lyxo-hexopyranosyl)-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1.alpha.,2.beta.,4.beta.)]-
NSC-219941

2D Structure

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2D Structure of 1-Hydroxy-MA144 S1

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 - 0.8641 86.41%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4015 40.15%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.9090 90.90%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6113 61.13%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.8398 83.98%
CYP3A4 substrate + 0.7108 71.08%
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 - 0.6813 68.13%
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 - 0.9170 91.70%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9358 93.58%
Ames mutagenesis + 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5380 53.80%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8405 84.05%
Acute Oral Toxicity (c) II 0.4556 45.56%
Estrogen receptor binding + 0.8607 86.07%
Androgen receptor binding + 0.8030 80.30%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.8350 83.50%
Aromatase binding + 0.7856 78.56%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7299 72.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
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 99.76% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.59% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.00% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.56% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.82% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.81% 97.09%
CHEMBL4208 P20618 Proteasome component C5 90.58% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.06% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.88% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.79% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.66% 91.19%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.21% 95.64%
CHEMBL226 P30542 Adenosine A1 receptor 85.12% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.73% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.56% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.69% 95.83%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.02% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.01% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.75% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.69% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.31% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.14% 97.33%

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 54607120
LOTUS LTS0147744
wikiData Q105216223