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Biseokeaniamide A

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 5b13ccd6-41ec-4bf9-8e9d-ee215bdf1a87
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-1-[(2S)-2-[butanoyl(methyl)amino]-3-methylbutanoyl]-N-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H65N7O6S/c1-12-17-35(50)47(10)37(29(6)7)42(55)49-22-16-20-32(49)40(53)46(9)33(25-30-18-14-13-15-19-30)38(51)44-31(24-27(2)3)39(52)48(11)36(28(4)5)41(54)45(8)26-34-43-21-23-56-34/h13-15,18-19,21,23,27-29,31-33,36-37H,12,16-17,20,22,24-26H2,1-11H3,(H,44,51)/t31-,32-,33-,36-,37-/m0/s1
InChI Key XNASEKUWNLNRSN-LMUGUXCZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C42H65N7O6S
Molecular Weight 796.10 g/mol
Exact Mass 795.47170399 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 19

Synonyms

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CHEMBL4212280
BiseokeaniamideA
DTXSID201319339
BDBM50450891

2D Structure

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2D Structure of Biseokeaniamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9358 93.58%
Caco-2 - 0.8435 84.35%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5841 58.41%
OATP2B1 inhibitior - 0.7043 70.43%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8223 82.23%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.8381 83.81%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.8104 81.04%
CYP2C9 inhibition - 0.7907 79.07%
CYP2C19 inhibition - 0.5090 50.90%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.8292 82.92%
CYP2C8 inhibition + 0.5574 55.74%
CYP inhibitory promiscuity - 0.8482 84.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6735 67.35%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9012 90.12%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7381 73.81%
Micronuclear + 0.5200 52.00%
Hepatotoxicity + 0.7398 73.98%
skin sensitisation - 0.8683 86.83%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8346 83.46%
Acute Oral Toxicity (c) III 0.6999 69.99%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding + 0.6085 60.85%
Glucocorticoid receptor binding + 0.7073 70.73%
Aromatase binding + 0.5508 55.08%
PPAR gamma + 0.7450 74.50%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8815 88.15%

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
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.40% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.01% 98.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.04% 93.10%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.24% 90.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.11% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.56% 93.56%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.40% 98.24%
CHEMBL3837 P07711 Cathepsin L 91.34% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.28% 100.00%
CHEMBL4208 P20618 Proteasome component C5 91.28% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.27% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.65% 93.00%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 89.14% 92.86%
CHEMBL3202 P48147 Prolyl endopeptidase 89.08% 90.65%
CHEMBL268 P43235 Cathepsin K 88.09% 96.85%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.86% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.68% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.44% 95.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.54% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.11% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.08% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.00% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.46% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.95% 95.89%
CHEMBL4393 P39900 Matrix metalloproteinase 12 83.76% 92.22%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.75% 90.08%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.22% 95.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.82% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.79% 96.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.78% 93.81%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.76% 97.50%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.39% 87.50%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%
CHEMBL2801 Q13557 CaM kinase II delta 80.85% 84.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%

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 137628581
LOTUS LTS0224287
wikiData Q104203101