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Pradimicin FL

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 9148ee50-0b76-4a7d-8653-b7c537934a99
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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) CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(C(O7)CO)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](CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC
InChI InChI=1S/C41H46N2O20/c1-11-5-17-24(31(51)21(11)38(56)43-18(9-44)39(57)58)23-15(8-16-25(32(23)52)28(48)14-6-13(59-4)7-19(46)22(14)27(16)47)29(49)36(17)62-41-35(55)37(26(42-3)12(2)60-41)63-40-34(54)33(53)30(50)20(10-45)61-40/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-55H,9-10H2,1-4H3,(H,43,56)(H,57,58)/t12-,18+,20-,26+,29+,30+,33+,34-,35-,36+,37+,40+,41+/m1/s1
InChI Key OCMFGTQYTXVJRJ-SUZGDMLVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H46N2O20
Molecular Weight 886.80 g/mol
Exact Mass 886.26439186 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -2.28
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pradimicin FL

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8849 88.49%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Nucleus 0.7688 76.88%
OATP2B1 inhibitior - 0.7069 70.69%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7898 78.98%
P-glycoprotein inhibitior + 0.7024 70.24%
P-glycoprotein substrate + 0.6308 63.08%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8486 84.86%
CYP3A4 inhibition - 0.8041 80.41%
CYP2C9 inhibition - 0.8612 86.12%
CYP2C19 inhibition - 0.9309 93.09%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.9063 90.63%
CYP2C8 inhibition + 0.7295 72.95%
CYP inhibitory promiscuity - 0.8352 83.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6529 65.29%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.8307 83.07%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7280 72.80%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6648 66.48%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding + 0.8320 83.20%
Androgen receptor binding + 0.6361 63.61%
Thyroid receptor binding + 0.5545 55.45%
Glucocorticoid receptor binding + 0.6396 63.96%
Aromatase binding + 0.5942 59.42%
PPAR gamma + 0.7639 76.39%
Honey bee toxicity - 0.7028 70.28%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5352 53.52%
Fish aquatic toxicity - 0.6491 64.91%

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 99.08% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.41% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.94% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.86% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.22% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.79% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.82% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.61% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.89% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.77% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 89.48% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.11% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.81% 94.00%
CHEMBL4208 P20618 Proteasome component C5 85.87% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.43% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.17% 81.11%
CHEMBL226 P30542 Adenosine A1 receptor 84.64% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.95% 97.36%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.78% 92.68%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.01% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.86% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.85% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.30% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588899
LOTUS LTS0213786
wikiData Q104403207