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Paenilamicin A1

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 82ce7db5-e0df-489d-bb78-0027caf52a5f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3S,5R)-9-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3,7-diamino-1-[[(2S,3R,5S)-7-[[(2S)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxynonanamide
SMILES (Canonical) CC(C(=O)NC(CNC)C(=O)NC(C(CCCCN)N)C(=O)NC(CO)C(CC(CC(=O)NC(CNC)C(=O)NCC(=O)NCCCNCCCCN)O)O)NC(=O)C(C(CC(CCCCN)O)O)O
SMILES (Isomeric) C[C@H](C(=O)N[C@@H](CNC)C(=O)N[C@H]([C@@H](CCCCN)N)C(=O)N[C@@H](CO)[C@@H](C[C@@H](CC(=O)N[C@@H](CNC)C(=O)NCC(=O)NCCCNCCCCN)O)O)NC(=O)[C@@H]([C@H](C[C@@H](CCCCN)O)O)O
InChI InChI=1S/C43H88N14O13/c1-26(53-43(70)38(65)34(62)19-27(59)11-4-6-13-44)39(66)55-31(23-49-3)41(68)57-37(29(47)12-5-7-14-45)42(69)56-32(25-58)33(61)20-28(60)21-35(63)54-30(22-48-2)40(67)52-24-36(64)51-18-10-17-50-16-9-8-15-46/h26-34,37-38,48-50,58-62,65H,4-25,44-47H2,1-3H3,(H,51,64)(H,52,67)(H,53,70)(H,54,63)(H,55,66)(H,56,69)(H,57,68)/t26-,27-,28+,29-,30+,31+,32+,33-,34+,37-,38-/m1/s1
InChI Key VVMXGAXJKLZYHE-ZANSQXCASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H88N14O13
Molecular Weight 1009.20 g/mol
Exact Mass 1008.66552892 g/mol
Topological Polar Surface Area (TPSA) 465.00 Ų
XlogP -8.70
Atomic LogP (AlogP) -8.63
H-Bond Acceptor 20
H-Bond Donor 20
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Paenilamicin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5791 57.91%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8273 82.73%
P-glycoprotein inhibitior + 0.7381 73.81%
P-glycoprotein substrate + 0.8509 85.09%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.7655 76.55%
CYP3A4 inhibition - 0.9496 94.96%
CYP2C9 inhibition - 0.9163 91.63%
CYP2C19 inhibition - 0.8930 89.30%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition - 0.8874 88.74%
CYP2C8 inhibition + 0.5380 53.80%
CYP inhibitory promiscuity - 0.9943 99.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6843 68.43%
Eye corrosion - 0.9687 96.87%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.8478 84.78%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4349 43.49%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity - 0.5516 55.16%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6331 63.31%
Acute Oral Toxicity (c) III 0.6781 67.81%
Estrogen receptor binding + 0.7538 75.38%
Androgen receptor binding + 0.7013 70.13%
Thyroid receptor binding - 0.5115 51.15%
Glucocorticoid receptor binding + 0.5890 58.90%
Aromatase binding + 0.6672 66.72%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.9644 96.44%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.43% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.65% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.19% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.69% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.06% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 94.41% 93.18%
CHEMBL2973 O75116 Rho-associated protein kinase 2 94.24% 96.73%
CHEMBL236 P41143 Delta opioid receptor 94.11% 99.35%
CHEMBL3038469 P24941 CDK2/Cyclin A 94.02% 91.38%
CHEMBL2514 O95665 Neurotensin receptor 2 93.40% 100.00%
CHEMBL260 Q16539 MAP kinase p38 alpha 93.16% 97.78%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.09% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 93.06% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.64% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.42% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.24% 97.21%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 91.01% 96.28%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 91.01% 89.33%
CHEMBL3018 Q9Y5Y6 Matriptase 90.86% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.58% 96.47%
CHEMBL3176 O43603 Galanin receptor 2 90.47% 98.89%
CHEMBL222 P23975 Norepinephrine transporter 90.20% 96.06%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.59% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.94% 95.00%
CHEMBL2885 P07451 Carbonic anhydrase III 88.88% 87.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.88% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.03% 95.71%
CHEMBL3308 P55212 Caspase-6 86.31% 97.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.21% 92.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.20% 89.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.01% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 85.75% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.68% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.66% 96.67%
CHEMBL3776 Q14790 Caspase-8 85.46% 97.06%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.96% 86.67%
CHEMBL4801 P29466 Caspase-1 84.72% 96.85%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.48% 96.90%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.37% 98.94%
CHEMBL230 P35354 Cyclooxygenase-2 84.09% 89.63%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.98% 96.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.67% 96.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.29% 96.37%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.21% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 80.88% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.78% 94.66%

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 145720658
LOTUS LTS0191196
wikiData Q105297730