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Pradimicin S

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 a08d2f5c-7d34-496f-9e76-389e6c2c2a36
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2S)-2-[[(5R,6S)-5-[(2S,3R,4S,5S,6S)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C41H46N2O22S/c1-11-6-18-24(31(50)21(11)38(54)43-12(2)39(55)56)23-16(9-17-25(32(23)51)28(47)15-7-14(60-5)8-19(45)22(15)27(17)46)29(48)35(18)63-40-33(52)36(26(42-4)13(3)61-40)64-41-34(53)37(65-66(57,58)59)30(49)20(10-44)62-41/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-53H,10H2,1-5H3,(H,43,54)(H,55,56)(H,57,58,59)/t12-,13-,20+,26-,29-,30+,33+,34-,35+,36-,37-,40-,41-/m0/s1
InChI Key RTZKJDOHYVQXGI-BUULAXQMSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46N2O22S
Molecular Weight 950.90 g/mol
Exact Mass 950.22629227 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -1.42
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pradimicin S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7552 75.52%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.3468 34.68%
OATP2B1 inhibitior - 0.7050 70.50%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7171 71.71%
P-glycoprotein inhibitior + 0.7275 72.75%
P-glycoprotein substrate + 0.6983 69.83%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.7461 74.61%
CYP2C9 inhibition - 0.7497 74.97%
CYP2C19 inhibition - 0.7876 78.76%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.7175 71.75%
CYP2C8 inhibition + 0.7119 71.19%
CYP inhibitory promiscuity - 0.8447 84.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8676 86.76%
Acute Oral Toxicity (c) III 0.5897 58.97%
Estrogen receptor binding + 0.8094 80.94%
Androgen receptor binding + 0.6720 67.20%
Thyroid receptor binding + 0.5614 56.14%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.5959 59.59%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.6854 68.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5452 54.52%
Fish aquatic toxicity + 0.8504 85.04%

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 98.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.04% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.59% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.18% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.08% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.84% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.17% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.69% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 91.99% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.84% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.75% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 88.84% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.75% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.02% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.89% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.20% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.93% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.66% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.62% 96.38%
CHEMBL4208 P20618 Proteasome component C5 84.09% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.69% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.67% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 83.29% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.27% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.88% 95.83%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.37% 92.68%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%

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 139588896
LOTUS LTS0146197
wikiData Q104403206