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Pradimicin-T1

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 5cc6e71d-084e-4eb9-83ec-895da3c61b9e
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name 2-[[(5S,6S)-5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H45NO23/c1-10-3-16-24(32(55)21(10)39(60)43-7-20(47)48)23-14(29(52)37(16)65-42-36(59)38(26(49)11(2)63-42)66-41-35(58)31(54)19(46)9-62-41)6-15-25(33(23)56)28(51)13-4-12(5-17(44)22(13)27(15)50)64-40-34(57)30(53)18(45)8-61-40/h3-6,11,18-19,26,29-31,34-38,40-42,44-46,49,52-59H,7-9H2,1-2H3,(H,43,60)(H,47,48)/t11?,18?,19?,26?,29-,30?,31?,34?,35?,36?,37-,38?,40?,41?,42?/m0/s1
InChI Key GVEWVQWSVLNZPE-OWSWPROSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H45NO23
Molecular Weight 931.80 g/mol
Exact Mass 931.23823668 g/mol
Topological Polar Surface Area (TPSA) 399.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -3.42
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 9

Synonyms

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2-[[(5S,6S)-5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
2-((((10S,11S)-10-((3,5-dihydroxy-6-methyl-4-((3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-((3,4,5-trihydroxyoxan-2-yl)oxy)pentacyclo(12.8.0.0,.0,.0,)docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl)(hydroxy)methylidene)amino)acetate
2-(((5S,6S)-5-(3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)acetic acid
2-({[(10S,11S)-10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetate
RefChem:175703
CHEBI:220507

2D Structure

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2D Structure of Pradimicin-T1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7898 78.98%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.3965 39.65%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8561 85.61%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8641 86.41%
P-glycoprotein inhibitior + 0.7029 70.29%
P-glycoprotein substrate + 0.6730 67.30%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.9154 91.54%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.7871 78.71%
CYP2C8 inhibition + 0.7059 70.59%
CYP inhibitory promiscuity - 0.8287 82.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8344 83.44%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7626 76.26%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5645 56.45%
skin sensitisation - 0.9031 90.31%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9594 95.94%
Acute Oral Toxicity (c) III 0.7352 73.52%
Estrogen receptor binding + 0.8391 83.91%
Androgen receptor binding + 0.5565 55.65%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.6051 60.51%
Aromatase binding + 0.5351 53.51%
PPAR gamma + 0.7678 76.78%
Honey bee toxicity - 0.7413 74.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.5909 59.09%

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 99.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.10% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.11% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.50% 93.40%
CHEMBL4208 P20618 Proteasome component C5 95.94% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 93.24% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.77% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.24% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.30% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.80% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.85% 96.21%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.56% 87.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.21% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.53% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 84.73% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.50% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.06% 96.77%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.50% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.05% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.93% 96.90%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.33% 92.68%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.03% 85.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.74% 95.64%

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 139587564
LOTUS LTS0094170
wikiData Q77569177