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Beauveriolide I

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 1e233aa5-caf7-4a7b-8711-ce22695cfb5d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18-,19-,21-,22+,23-/m0/s1
InChI Key ZKSLFHXTWGEITF-JIORRVSTSA-N
Popularity 32 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41N3O5
Molecular Weight 487.60 g/mol
Exact Mass 487.30462142 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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154491-55-1
CHEMBL516093
(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
cyclo[L-alanyl-D-leucyl-(3S,4S)-3-hydroxy-4-methyloctanoyl-L-phenylalanyl]
SCHEMBL15474166
CHEBI:180490
HY-N8355
BDBM50360304
CS-0143519

2D Structure

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2D Structure of Beauveriolide I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.7557 75.57%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6433 64.33%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.8827 88.27%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7390 73.90%
BSEP inhibitior + 0.9127 91.27%
P-glycoprotein inhibitior + 0.8202 82.02%
P-glycoprotein substrate + 0.8526 85.26%
CYP3A4 substrate + 0.6085 60.85%
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 - 0.6486 64.86%
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 - 0.9746 97.46%
Skin irritation - 0.7991 79.91%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8198 81.98%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5457 54.57%
Acute Oral Toxicity (c) III 0.6824 68.24%
Estrogen receptor binding + 0.6020 60.20%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding - 0.5353 53.53%
Glucocorticoid receptor binding + 0.7085 70.85%
Aromatase binding - 0.5139 51.39%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.8770 87.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9310 93.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 600 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.25% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.14% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.16% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.14% 96.09%
CHEMBL2327 P21452 Neurokinin 2 receptor 88.30% 98.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.96% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.95% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.97% 90.08%
CHEMBL3837 P07711 Cathepsin L 85.40% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.18% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.75% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.51% 91.71%
CHEMBL1907 P15144 Aminopeptidase N 82.85% 93.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.83% 93.99%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.46% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.12% 92.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.06% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.99% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.32% 82.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.04% 95.89%

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 9913349
LOTUS LTS0161092
wikiData Q77380135