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Paenilamicin B2

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 16345131-efc3-45d9-a308-37a750cce57b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3S,5R)-8-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3-amino-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]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxyoctanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H86N16O13/c1-24(54-41(71)36(66)32(63)17-25(60)9-6-12-44)37(67)56-29(21-49-3)39(69)58-35(27(45)10-7-15-52-42(46)47)40(70)57-30(23-59)31(62)18-26(61)19-33(64)55-28(20-48-2)38(68)53-22-34(65)51-16-8-14-50-13-5-4-11-43/h24-32,35-36,48-50,59-63,66H,4-23,43-45H2,1-3H3,(H,51,65)(H,53,68)(H,54,71)(H,55,64)(H,56,67)(H,57,70)(H,58,69)(H4,46,47,52)/t24-,25-,26+,27-,28+,29+,30+,31-,32+,35-,36-/m1/s1
InChI Key VNMHQYJCXIYPQH-CIRCOHDCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H86N16O13
Molecular Weight 1023.20 g/mol
Exact Mass 1022.65602686 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP -10.10
Atomic LogP (AlogP) -10.09
H-Bond Acceptor 20
H-Bond Donor 21
Rotatable Bonds 41

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Paenilamicin B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4613 46.13%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6869 68.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8426 84.26%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8750 87.50%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate + 0.8677 86.77%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.9131 91.31%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.8273 82.73%
CYP2D6 inhibition - 0.8813 88.13%
CYP1A2 inhibition - 0.8398 83.98%
CYP2C8 inhibition + 0.6332 63.32%
CYP inhibitory promiscuity - 0.9938 99.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6425 64.25%
Eye corrosion - 0.9806 98.06%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7916 79.16%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4095 40.95%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5214 52.14%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.7192 71.92%
Androgen receptor binding + 0.7072 70.72%
Thyroid receptor binding + 0.5324 53.24%
Glucocorticoid receptor binding + 0.6059 60.59%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.7390 73.90%
Honey bee toxicity - 0.7526 75.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.9511 95.11%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.35% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 98.28% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.46% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.27% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 96.75% 100.00%
CHEMBL236 P41143 Delta opioid receptor 95.29% 99.35%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.15% 93.10%
CHEMBL1255126 O15151 Protein Mdm4 94.34% 90.20%
CHEMBL4581 P52732 Kinesin-like protein 1 94.26% 93.18%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 94.01% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 93.96% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.61% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.54% 98.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.51% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.45% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.25% 96.47%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.16% 91.38%
CHEMBL2885 P07451 Carbonic anhydrase III 92.14% 87.45%
CHEMBL230 P35354 Cyclooxygenase-2 91.84% 89.63%
CHEMBL222 P23975 Norepinephrine transporter 91.77% 96.06%
CHEMBL3837 P07711 Cathepsin L 90.75% 96.61%
CHEMBL3018 Q9Y5Y6 Matriptase 90.56% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.35% 95.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 89.82% 89.33%
CHEMBL3176 O43603 Galanin receptor 2 89.23% 98.89%
CHEMBL3308 P55212 Caspase-6 88.71% 97.56%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.67% 96.28%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 88.33% 98.94%
CHEMBL260 Q16539 MAP kinase p38 alpha 88.12% 97.78%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.08% 97.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.83% 92.86%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.14% 94.66%
CHEMBL4822 P56817 Beta-secretase 1 86.80% 97.35%
CHEMBL2973 O75116 Rho-associated protein kinase 2 86.75% 96.73%
CHEMBL3776 Q14790 Caspase-8 86.55% 97.06%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.87% 89.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.11% 86.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.67% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.62% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 84.59% 91.19%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.44% 96.37%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.41% 96.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.87% 95.71%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.86% 87.16%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.17% 96.90%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.03% 96.33%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.98% 96.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.93% 96.95%
CHEMBL2535 P11166 Glucose transporter 80.70% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.29% 95.89%

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 145720661
LOTUS LTS0055098
wikiData Q105289741