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Biseokeaniamide 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 dbeebeab-f120-44c5-8842-af046b2bb1ad
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-[[(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/C41H63N7O6S/c1-11-16-34(49)47(10)36(28(6)7)41(54)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)38(51)43-30(23-26(2)3)37(50)44-35(27(4)5)40(53)45(8)25-33-42-20-22-55-33/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,51)(H,44,50)/t30-,31-,32-,35-,36-/m0/s1
InChI Key CHXLGCMMIDZPRB-XGQIDOAOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C41H63N7O6S
Molecular Weight 782.00 g/mol
Exact Mass 781.45605393 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 19

Synonyms

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CHEMBL4207391
DTXSID201046831
BDBM50450893

2D Structure

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2D Structure of Biseokeaniamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7735 77.35%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5145 51.45%
OATP2B1 inhibitior - 0.5658 56.58%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8590 85.90%
P-glycoprotein inhibitior + 0.7648 76.48%
P-glycoprotein substrate + 0.8526 85.26%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.5704 57.04%
CYP2C9 inhibition - 0.7803 78.03%
CYP2C19 inhibition - 0.5555 55.55%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8500 85.00%
CYP2C8 inhibition + 0.6090 60.90%
CYP inhibitory promiscuity - 0.8702 87.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9051 90.51%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7190 71.90%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6773 67.73%
skin sensitisation - 0.8696 86.96%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7739 77.39%
Acute Oral Toxicity (c) III 0.6922 69.22%
Estrogen receptor binding + 0.7952 79.52%
Androgen receptor binding + 0.6532 65.32%
Thyroid receptor binding + 0.5982 59.82%
Glucocorticoid receptor binding + 0.6782 67.82%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.7416 74.16%
Honey bee toxicity - 0.7599 75.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9151 91.51%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 99.11% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 98.89% 90.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.51% 93.10%
CHEMBL3837 P07711 Cathepsin L 96.91% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.27% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.99% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 95.19% 90.24%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 94.90% 98.24%
CHEMBL4072 P07858 Cathepsin B 93.70% 93.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.57% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.37% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.87% 93.00%
CHEMBL3202 P48147 Prolyl endopeptidase 90.38% 90.65%
CHEMBL268 P43235 Cathepsin K 88.87% 96.85%
CHEMBL2514 O95665 Neurotensin receptor 2 88.55% 100.00%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 88.47% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.16% 97.14%
CHEMBL4208 P20618 Proteasome component C5 87.13% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.04% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.71% 95.34%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.56% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.82% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.43% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.53% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.45% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.66% 99.23%
CHEMBL4393 P39900 Matrix metalloproteinase 12 82.57% 92.22%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.78% 93.81%
CHEMBL237 P41145 Kappa opioid receptor 81.63% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.37% 90.08%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.32% 97.50%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.56% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.47% 96.37%

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 139589700
LOTUS LTS0082063
wikiData Q104203102