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Pradimicin L

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 81818995-227c-447c-8c1a-94cb0dadf1a3
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2R,3S,4R,5R,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5S,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]propanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)OC)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](C)C(=O)OC)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/C42H48N2O19/c1-12-7-19-25(32(51)22(12)39(56)44-13(2)40(57)59-6)24-17(10-18-26(33(24)52)29(48)16-8-15(58-5)9-20(46)23(16)28(18)47)30(49)37(19)62-42-36(55)38(27(43-4)14(3)60-42)63-41-35(54)34(53)31(50)21(11-45)61-41/h7-10,13-14,21,27,30-31,34-38,41-43,45-46,49-55H,11H2,1-6H3,(H,44,56)/t13-,14+,21-,27-,30+,31-,34+,35-,36+,37+,38-,41+,42-/m1/s1
InChI Key XBOFKRSRRQVHGD-JBBRCQKFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H48N2O19
Molecular Weight 884.80 g/mol
Exact Mass 884.28512731 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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142062-87-1
D-Alanine, N-((5-((4,6-dideoxy-3-O-beta-D-glucopyranosyl-4-(methylamino)-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
methyl (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2R,3S,4R,5R,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5S,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]propanoate
methyl (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2R,3S,4R,5R,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
N-((5-O-(4,6-Dideoxy-4-(methylamino)-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosyl)-5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacene-2-yl)carbonyl)-D-alanine

2D Structure

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2D Structure of Pradimicin L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9402 94.02%
Caco-2 - 0.8730 87.30%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.5911 59.11%
OATP2B1 inhibitior - 0.7018 70.18%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7997 79.97%
P-glycoprotein inhibitior + 0.7062 70.62%
P-glycoprotein substrate + 0.6665 66.65%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.9238 92.38%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition + 0.7008 70.08%
CYP inhibitory promiscuity - 0.8319 83.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6681 66.81%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8461 84.61%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.9120 91.20%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7260 72.60%
Acute Oral Toxicity (c) III 0.7052 70.52%
Estrogen receptor binding + 0.8135 81.35%
Androgen receptor binding + 0.6280 62.80%
Thyroid receptor binding + 0.5827 58.27%
Glucocorticoid receptor binding + 0.6692 66.92%
Aromatase binding + 0.5859 58.59%
PPAR gamma + 0.7700 77.00%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5452 54.52%
Fish aquatic toxicity - 0.4780 47.80%

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 99.27% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.43% 96.21%
CHEMBL2581 P07339 Cathepsin D 96.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.12% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 95.50% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.13% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.06% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.42% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.69% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.54% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 89.46% 92.68%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.40% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.87% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.68% 85.14%
CHEMBL4208 P20618 Proteasome component C5 86.45% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.40% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.66% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.45% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.90% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.45% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.24% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.51% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.04% 97.36%

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 72583
LOTUS LTS0093395
wikiData Q105324605