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Pradimicin A

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 1cd78243-95fe-4c63-bfc0-51dbe9615709
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChI Key WPICPWIIIBCXCV-NJGWPHBESA-N
Popularity 78 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44N2O18
Molecular Weight 840.80 g/mol
Exact Mass 840.25891256 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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117704-65-1
CHEBI:8349
DTXSID201043968
(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
BMY-28567
(2R)-2-(((5S,6S)-1,6,9,14-tetrahydroxy-5-((2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acid
RefChem:175690
DTXCID001526407
D-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenz(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
BMY 28567
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pradimicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8858 88.58%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Nucleus 0.6039 60.39%
OATP2B1 inhibitior - 0.6966 69.66%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7927 79.27%
P-glycoprotein inhibitior + 0.6902 69.02%
P-glycoprotein substrate + 0.6956 69.56%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8453 84.53%
CYP3A4 inhibition - 0.8842 88.42%
CYP2C9 inhibition - 0.8962 89.62%
CYP2C19 inhibition - 0.9449 94.49%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8519 85.19%
CYP2C8 inhibition + 0.6845 68.45%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6319 63.19%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.8456 84.56%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7409 74.09%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8558 85.58%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.6154 61.54%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.6608 66.08%
Aromatase binding + 0.5866 58.66%
PPAR gamma + 0.7533 75.33%
Honey bee toxicity - 0.7123 71.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5148 51.48%
Fish aquatic toxicity - 0.4228 42.28%

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 99.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.33% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.42% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.38% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.43% 85.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.38% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.04% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.41% 90.71%
CHEMBL4208 P20618 Proteasome component C5 92.69% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 92.68% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.17% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.03% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.65% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.41% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.74% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.31% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.98% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.43% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.04% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.83% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.61% 87.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.92% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.75% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.25% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.24% 97.14%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.12% 92.68%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.90% 97.36%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.51% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.33% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.86% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.86% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 80.74% 92.50%
CHEMBL5028 O14672 ADAM10 80.13% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.08% 86.33%

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 5479145
LOTUS LTS0245942
wikiData Q27108053