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Pradimicin P

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 7912f960-ceac-4c60-92e6-6d72b6c69fa9
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (2R)-2-[(1,5,6,7,9,11,14-heptahydroxy-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)O)O)O)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)O)O)O)C(=C1C(=O)N[C@H](C)C(=O)O)O
InChI InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/t7-,20?,25?/m1/s1
InChI Key ZYIREGFVRPWOMN-OQBCBSLASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H21NO12
Molecular Weight 551.50 g/mol
Exact Mass 551.10637511 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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132971-65-4
(2R)-2-[(1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
(2R)-2-((1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acid
RefChem:175699
DTXSID60927885
D-Alanine, N-((5,6,8,13-tetrahydro-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-
N-[(1,5,6,7,9,11,14-Heptahydroxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl)(hydroxy)methylidene]-D-alanine
N-[(1,5,6,7,9,11,14-Heptahydroxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl)(hydroxy)methylidene]alanine

2D Structure

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2D Structure of Pradimicin P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8469 84.69%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6785 67.85%
OATP2B1 inhibitior + 0.7208 72.08%
OATP1B1 inhibitior + 0.8636 86.36%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5560 55.60%
P-glycoprotein inhibitior - 0.5761 57.61%
P-glycoprotein substrate - 0.5146 51.46%
CYP3A4 substrate + 0.6033 60.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.9463 94.63%
CYP2C9 inhibition - 0.9433 94.33%
CYP2C19 inhibition - 0.9428 94.28%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.6872 68.72%
CYP2C8 inhibition + 0.4782 47.82%
CYP inhibitory promiscuity - 0.9295 92.95%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9154 91.54%
Carcinogenicity (trinary) Non-required 0.6788 67.88%
Eye corrosion - 0.9970 99.70%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.8450 84.50%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis + 0.6480 64.80%
Human Ether-a-go-go-Related Gene inhibition - 0.4171 41.71%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.9044 90.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7494 74.94%
Acute Oral Toxicity (c) III 0.7130 71.30%
Estrogen receptor binding + 0.5621 56.21%
Androgen receptor binding - 0.5858 58.58%
Thyroid receptor binding - 0.5294 52.94%
Glucocorticoid receptor binding + 0.5601 56.01%
Aromatase binding - 0.5745 57.45%
PPAR gamma + 0.6421 64.21%
Honey bee toxicity - 0.8471 84.71%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9437 94.37%

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 99.63% 96.38%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.04% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.78% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.59% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.31% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.80% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.64% 93.40%
CHEMBL340 P08684 Cytochrome P450 3A4 86.11% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.10% 96.90%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.38% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.60% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.24% 100.00%
CHEMBL260 Q16539 MAP kinase p38 alpha 84.06% 97.78%
CHEMBL3401 O75469 Pregnane X receptor 83.76% 94.73%

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 131572
LOTUS LTS0040319
wikiData Q82902590