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Pradimicin O

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 f88a324a-c82f-4bbc-b978-c4991906ec41
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H25NO11/c1-9-5-12-15(31)8-14-20(19(12)24(34)17(9)28(37)30-10(2)29(38)39)26(36)21-22(27(14)41-4)25(35)18-13(23(21)33)6-11(40-3)7-16(18)32/h5-7,10,15,31-32,34,36H,8H2,1-4H3,(H,30,37)(H,38,39)/t10-,15-/m1/s1
InChI Key BBIMHVVAVXBCFV-MEBBXXQBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO11
Molecular Weight 563.50 g/mol
Exact Mass 563.14276061 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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132971-64-3
(2R)-2-[[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
DTXSID00927884
D-Alanine, N-((5,6,8,13-tetrahydro-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-me- thyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-
D-Alanine, N-((5,6,8,13-tetrahydro-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-
N-[Hydroxy(1,5,9,14-tetrahydroxy-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 O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7470 74.70%
Caco-2 - 0.8116 81.16%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6502 65.02%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8351 83.51%
P-glycoprotein inhibitior + 0.6805 68.05%
P-glycoprotein substrate + 0.5267 52.67%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8391 83.91%
CYP3A4 inhibition - 0.8012 80.12%
CYP2C9 inhibition - 0.7806 78.06%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.5079 50.79%
CYP2C8 inhibition + 0.5462 54.62%
CYP inhibitory promiscuity - 0.8415 84.15%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9011 90.11%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9946 99.46%
Eye irritation - 0.9129 91.29%
Skin irritation - 0.8735 87.35%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5257 52.57%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6284 62.84%
skin sensitisation - 0.9409 94.09%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7435 74.35%
Acute Oral Toxicity (c) III 0.6269 62.69%
Estrogen receptor binding + 0.7627 76.27%
Androgen receptor binding - 0.4861 48.61%
Thyroid receptor binding + 0.5380 53.80%
Glucocorticoid receptor binding + 0.7097 70.97%
Aromatase binding + 0.5357 53.57%
PPAR gamma + 0.6473 64.73%
Honey bee toxicity - 0.8079 80.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8640 86.40%

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 98.34% 91.11%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 97.60% 92.68%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.39% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.31% 96.38%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.29% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.52% 93.56%
CHEMBL4208 P20618 Proteasome component C5 94.44% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.69% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 92.00% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.86% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.77% 90.71%
CHEMBL2535 P11166 Glucose transporter 89.65% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.57% 93.40%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.41% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.36% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.16% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 85.67% 83.82%
CHEMBL2056 P21728 Dopamine D1 receptor 84.85% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.23% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.08% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.51% 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 73576
LOTUS LTS0120318
wikiData Q82902589