PlantaeDB Logo
Login Sign-up

Beauverolide L

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

Top
Internal ID 6a7f5ce4-afe9-4a13-98de-7d6a213278fd
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9S,13S)-9-benzyl-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical) CCCCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)C)CC2=CC=CC=C2
SMILES (Isomeric) CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2
InChI InChI=1S/C29H45N3O5/c1-6-7-8-10-13-20(4)25-18-26(33)31-23(17-22-14-11-9-12-15-22)28(35)30-21(5)27(34)32-24(16-19(2)3)29(36)37-25/h9,11-12,14-15,19-21,23-25H,6-8,10,13,16-18H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)/t20-,21-,23-,24+,25-/m0/s1
InChI Key GWWZRNBLQTXNPF-SSXAXAPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H45N3O5
Molecular Weight 515.70 g/mol
Exact Mass 515.33592154 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

Top
(3R,6S,9S,13S)-9-benzyl-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
(3R,6S,9S,13S)-9-benzyl-6-methyl-3-(2-methylpropyl)-13-((2S)-octan-2-yl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
RefChem:116845
CHEBI:199046

2D Structure

Top
2D Structure of Beauverolide L

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.7847 78.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6433 64.33%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.8827 88.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7390 73.90%
BSEP inhibitior + 0.9014 90.14%
P-glycoprotein inhibitior + 0.8337 83.37%
P-glycoprotein substrate + 0.8557 85.57%
CYP3A4 substrate + 0.6254 62.54%
CYP2C9 substrate + 0.5790 57.90%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.7256 72.56%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.8562 85.62%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.8943 89.43%
CYP2C8 inhibition - 0.5914 59.14%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9637 96.37%
Skin irritation - 0.7991 79.91%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8471 84.71%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5361 53.61%
Acute Oral Toxicity (c) III 0.6824 68.24%
Estrogen receptor binding + 0.6454 64.54%
Androgen receptor binding + 0.7333 73.33%
Thyroid receptor binding - 0.5318 53.18%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.5179 51.79%
PPAR gamma + 0.6883 68.83%
Honey bee toxicity - 0.8766 87.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6250 62.50%
Fish aquatic toxicity + 0.9310 93.10%

Targets

Top

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 99.79% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.56% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.07% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.19% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.16% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.22% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.65% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.86% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 90.19% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 89.49% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.18% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.52% 96.47%
CHEMBL2327 P21452 Neurokinin 2 receptor 87.39% 98.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.23% 91.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.73% 90.24%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.62% 85.94%
CHEMBL3837 P07711 Cathepsin L 86.23% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.20% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.02% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.97% 91.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.88% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.78% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.12% 92.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.06% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.95% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.69% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 80.47% 97.05%

Plants that contains it

Top
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

Top
PubChem 139583582
LOTUS LTS0083605
wikiData Q75064157