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Pyrronamycin B

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 06ebc696-25be-4292-be4d-6f9dfcbb2d58
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[[(E)-6-amino-1-oxohex-4-en-2-yl]amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29N11O6/c24-4-2-1-3-13(12-35)30-19(36)7-14(8-25)32-21(38)18-6-16(10-28-18)33-22(39)17-5-15(9-27-17)31-20(37)11-29-23(26)34-40/h1-2,5-6,9-10,12-14,27-28,40H,3-4,7,11,24H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H3,26,29,34)/b2-1+
InChI Key FPNMIDOXWDOTHZ-OWOJBTEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H29N11O6
Molecular Weight 555.50 g/mol
Exact Mass 555.23022769 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -1.57
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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4-[[2-[[amino-(hydroxyamino)methylidene]amino]acetyl]amino]-N-[5-[[3-[[(E)-6-amino-1-oxohex-4-en-2-yl]amino]-1-cyano-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrrole-2-carboxamide

2D Structure

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2D Structure of Pyrronamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5956 59.56%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5648 56.48%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.8554 85.54%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.7409 74.09%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9291 92.91%
P-glycoprotein inhibitior + 0.7045 70.45%
P-glycoprotein substrate + 0.6771 67.71%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8075 80.75%
CYP3A4 inhibition - 0.7754 77.54%
CYP2C9 inhibition - 0.8263 82.63%
CYP2C19 inhibition - 0.8068 80.68%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.7864 78.64%
CYP2C8 inhibition + 0.6476 64.76%
CYP inhibitory promiscuity - 0.9893 98.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4794 47.94%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9408 94.08%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5435 54.35%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5612 56.12%
Acute Oral Toxicity (c) III 0.5769 57.69%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7001 70.01%
Thyroid receptor binding + 0.6331 63.31%
Glucocorticoid receptor binding + 0.6291 62.91%
Aromatase binding + 0.6765 67.65%
PPAR gamma + 0.7107 71.07%
Honey bee toxicity - 0.7348 73.48%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.4905 49.05%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL2535 P11166 Glucose transporter 96.23% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.40% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.07% 96.09%
CHEMBL4073 P09237 Matrix metalloproteinase 7 91.00% 97.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.51% 83.10%
CHEMBL1829 O15379 Histone deacetylase 3 90.01% 95.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 87.90% 95.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.41% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.89% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.68% 89.67%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.25% 93.24%
CHEMBL4581 P52732 Kinesin-like protein 1 86.24% 93.18%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.04% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 85.49% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.90% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.45% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.38% 88.42%
CHEMBL2973 O75116 Rho-associated protein kinase 2 82.70% 96.73%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.79% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.50% 90.71%
CHEMBL5028 O14672 ADAM10 81.19% 97.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.86% 82.86%
CHEMBL3837 P07711 Cathepsin L 80.79% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 80.34% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.06% 92.88%

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 9829126
LOTUS LTS0275048
wikiData Q77384335