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Beauverolide-La

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 cea80dcb-a141-4458-84bd-92a338d2b9d9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 9-benzyl-3-butan-2-yl-6-methyl-13-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)C(C)CC)C)CC2=CC=CC=C2
SMILES (Isomeric) CCCCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)C)CC2=CC=CC=C2
InChI InChI=1S/C29H45N3O5/c1-6-8-9-11-14-20(4)24-18-25(33)31-23(17-22-15-12-10-13-16-22)28(35)30-21(5)27(34)32-26(19(3)7-2)29(36)37-24/h10,12-13,15-16,19-21,23-24,26H,6-9,11,14,17-18H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)
InChI Key LJKNHIBJQYSBGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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9-benzyl-3-butan-2-yl-6-methyl-13-octan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
RefChem:116848
CHEBI:218510

2D Structure

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2D Structure of Beauverolide-La

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9633 96.33%
Caco-2 - 0.7938 79.38%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5872 58.72%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.8918 89.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7390 73.90%
BSEP inhibitior + 0.9250 92.50%
P-glycoprotein inhibitior + 0.8168 81.68%
P-glycoprotein substrate + 0.8333 83.33%
CYP3A4 substrate + 0.6204 62.04%
CYP2C9 substrate + 0.5790 57.90%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.6867 68.67%
CYP2C9 inhibition - 0.9311 93.11%
CYP2C19 inhibition - 0.8741 87.41%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8835 88.35%
CYP2C8 inhibition - 0.6015 60.15%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6747 67.47%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9625 96.25%
Skin irritation - 0.7983 79.83%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8460 84.60%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6625 66.25%
Acute Oral Toxicity (c) III 0.6774 67.74%
Estrogen receptor binding + 0.6393 63.93%
Androgen receptor binding + 0.6400 64.00%
Thyroid receptor binding - 0.5492 54.92%
Glucocorticoid receptor binding + 0.7058 70.58%
Aromatase binding + 0.5349 53.49%
PPAR gamma + 0.6938 69.38%
Honey bee toxicity - 0.8859 88.59%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6150 61.50%
Fish aquatic toxicity + 0.9005 90.05%

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 99.66% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.52% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.21% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.75% 90.08%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.51% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.13% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.00% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.60% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.52% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.68% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.47% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.47% 96.47%
CHEMBL2327 P21452 Neurokinin 2 receptor 84.61% 98.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.70% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.54% 93.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.47% 97.79%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.38% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.68% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 81.27% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.19% 95.50%
CHEMBL1949 P62937 Cyclophilin A 80.94% 98.57%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.45% 82.38%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.22% 85.94%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.12% 95.48%

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 85130020
LOTUS LTS0129898
wikiData Q77566575