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Pradimicin N

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 e6b21d80-e78f-476c-a5df-43cf52b72401
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
SMILES (Canonical) CC1=CC2=C(C3=C(C(C2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)OC)C(=C1C(=O)NC(C)C(=O)O)O
SMILES (Isomeric) CC1=CC2=C(C3=C(C(C2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)OC)C(=C1C(=O)N[C@H](C)C(=O)O)O
InChI InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9-,22?,26?/m1/s1
InChI Key GRWBRZRHHYOYGA-RJUKRNDXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO12
Molecular Weight 579.50 g/mol
Exact Mass 579.13767523 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.85
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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129051-64-5
(2R)-2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
7-Methoxybenanomicinone
DTXSID10926287
N-[Hydroxy(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl)methylidene]alanine

2D Structure

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2D Structure of Pradimicin N

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8029 80.29%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6325 63.25%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6837 68.37%
P-glycoprotein inhibitior + 0.6341 63.41%
P-glycoprotein substrate - 0.5644 56.44%
CYP3A4 substrate + 0.6419 64.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8597 85.97%
CYP2C9 inhibition - 0.9364 93.64%
CYP2C19 inhibition - 0.9609 96.09%
CYP2D6 inhibition - 0.9349 93.49%
CYP1A2 inhibition - 0.7684 76.84%
CYP2C8 inhibition + 0.5956 59.56%
CYP inhibitory promiscuity - 0.9076 90.76%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9154 91.54%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8808 88.08%
Skin corrosion - 0.9686 96.86%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5242 52.42%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.9448 94.48%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6707 67.07%
Acute Oral Toxicity (c) III 0.6879 68.79%
Estrogen receptor binding + 0.7314 73.14%
Androgen receptor binding - 0.5444 54.44%
Thyroid receptor binding + 0.5349 53.49%
Glucocorticoid receptor binding + 0.6540 65.40%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6323 63.23%
Honey bee toxicity - 0.8105 81.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9159 91.59%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.61% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 98.04% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.49% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.20% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 93.80% 92.68%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.73% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.01% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.82% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.21% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.03% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.82% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.23% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.96% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.81% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.06% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.71% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.51% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.85% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.18% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.66% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.43% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.20% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.19% 91.03%

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 73575
LOTUS LTS0177602
wikiData Q82900785