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Beauverolide Jb

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 bf36faa4-bcf5-4a6a-81ef-3237081c5078
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9S,13S)-6-benzyl-13-[(2S)-hexan-2-yl]-9-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46N4O5/c1-5-6-12-23(4)31-20-32(40)37-29(19-25-21-36-27-16-11-10-15-26(25)27)34(42)38-28(18-24-13-8-7-9-14-24)33(41)39-30(17-22(2)3)35(43)44-31/h7-11,13-16,21-23,28-31,36H,5-6,12,17-20H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t23-,28-,29-,30+,31-/m0/s1
InChI Key OLNIDJKACOTPMU-NLBHBUGGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46N4O5
Molecular Weight 602.80 g/mol
Exact Mass 602.34682058 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Beauverolide Jb

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9761 97.61%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5544 55.44%
OATP2B1 inhibitior - 0.6997 69.97%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior + 0.9082 90.82%
MATE1 inhibitior - 0.7468 74.68%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.8759 87.59%
P-glycoprotein substrate + 0.8195 81.95%
CYP3A4 substrate + 0.6762 67.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8252 82.52%
CYP3A4 inhibition + 0.6416 64.16%
CYP2C9 inhibition - 0.8544 85.44%
CYP2C19 inhibition - 0.7597 75.97%
CYP2D6 inhibition - 0.8944 89.44%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition - 0.6271 62.71%
CYP inhibitory promiscuity - 0.5125 51.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.7930 79.30%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8821 88.21%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8828 88.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4844 48.44%
Acute Oral Toxicity (c) III 0.6197 61.97%
Estrogen receptor binding + 0.7544 75.44%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding + 0.5359 53.59%
Glucocorticoid receptor binding + 0.7497 74.97%
Aromatase binding - 0.4932 49.32%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.8205 82.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9815 98.15%

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 99.75% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.80% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.16% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL3837 P07711 Cathepsin L 95.26% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 94.49% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.48% 90.08%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.95% 92.62%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.64% 91.81%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.43% 88.56%
CHEMBL4644 P41968 Melanocortin receptor 3 92.17% 99.52%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.69% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.57% 91.49%
CHEMBL2327 P21452 Neurokinin 2 receptor 89.23% 98.89%
CHEMBL2996 Q05655 Protein kinase C delta 89.01% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 89.00% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 89.00% 94.73%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.24% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.92% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.91% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.13% 91.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.78% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.47% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.16% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 84.94% 93.31%
CHEMBL4608 P33032 Melanocortin receptor 5 83.03% 97.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.98% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.48% 92.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.74% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.18% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.12% 95.71%
CHEMBL3891 P07384 Calpain 1 80.76% 93.04%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.64% 92.67%
CHEMBL1781 P11387 DNA topoisomerase I 80.48% 97.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.13% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683557
LOTUS LTS0226718
wikiData Q105194044