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Pradimicin B

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 8827e08e-9ddb-40ce-b1f6-ddd141876e03
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
InChI InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1
InChI Key DHQWPIXFALDZDJ-LPEZYDJLSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36N2O14
Molecular Weight 708.70 g/mol
Exact Mass 708.21665383 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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117704-66-2
Pradimicin AG-11
Desxylosylpradimicin A
CHEBI:8350
SCHEMBL1230174
DTXSID40151883
BMY-28634
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Q27108054
(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid
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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7670 76.70%
Caco-2 - 0.8767 87.67%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4631 46.31%
OATP2B1 inhibitior - 0.5541 55.41%
OATP1B1 inhibitior + 0.8390 83.90%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8868 88.68%
P-glycoprotein inhibitior + 0.6832 68.32%
P-glycoprotein substrate + 0.5835 58.35%
CYP3A4 substrate + 0.6844 68.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.7484 74.84%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8640 86.40%
CYP2C8 inhibition + 0.6731 67.31%
CYP inhibitory promiscuity - 0.8324 83.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.8690 86.90%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7397 73.97%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.9391 93.91%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6423 64.23%
Acute Oral Toxicity (c) III 0.6453 64.53%
Estrogen receptor binding + 0.7926 79.26%
Androgen receptor binding + 0.5842 58.42%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.6904 69.04%
Aromatase binding + 0.5479 54.79%
PPAR gamma + 0.7149 71.49%
Honey bee toxicity - 0.7598 75.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5052 50.52%
Fish aquatic toxicity + 0.7882 78.82%

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 98.69% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.79% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.02% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.75% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 94.27% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.80% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.61% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.54% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.07% 99.17%
CHEMBL4208 P20618 Proteasome component C5 89.90% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.06% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.10% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.61% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.54% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.52% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.23% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.81% 96.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.49% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.37% 93.40%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.56% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.04% 97.36%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.73% 87.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.17% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.74% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.26% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.72% 100.00%

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 5464391
LOTUS LTS0189382
wikiData Q27108054