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3-Butan-2-yl-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

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 b1d8940e-10df-4ac8-b679-69bc117dffca
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-butan-2-yl-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H44N2O6/c1-6-15(2)22-24(31)27-13-9-12-19(27)25(32)33-21(14-20(29)18(5)23(30)26-22)16(3)10-7-8-11-17(4)28/h15-22,28-29H,6-14H2,1-5H3,(H,26,30)
InChI Key QOCRZHBXYGQZJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H44N2O6
Molecular Weight 468.60 g/mol
Exact Mass 468.31993713 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Butan-2-yl-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6883 68.83%
Caco-2 - 0.6489 64.89%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4508 45.08%
OATP2B1 inhibitior - 0.7144 71.44%
OATP1B1 inhibitior + 0.8611 86.11%
OATP1B3 inhibitior + 0.8980 89.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7438 74.38%
P-glycoprotein inhibitior - 0.5329 53.29%
P-glycoprotein substrate + 0.7818 78.18%
CYP3A4 substrate + 0.6379 63.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.9014 90.14%
CYP2C9 inhibition - 0.9373 93.73%
CYP2C19 inhibition - 0.9144 91.44%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.9324 93.24%
CYP2C8 inhibition - 0.8171 81.71%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6014 60.14%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.8019 80.19%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4594 45.94%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6393 63.93%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6108 61.08%
Acute Oral Toxicity (c) III 0.6372 63.72%
Estrogen receptor binding + 0.5883 58.83%
Androgen receptor binding + 0.5724 57.24%
Thyroid receptor binding - 0.5401 54.01%
Glucocorticoid receptor binding - 0.4683 46.83%
Aromatase binding - 0.5289 52.89%
PPAR gamma - 0.5181 51.81%
Honey bee toxicity - 0.8393 83.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7071 70.71%

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 98.99% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.39% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.49% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 95.08% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.92% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.49% 94.66%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.11% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.60% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.07% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.76% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.58% 99.18%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.45% 96.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.41% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.59% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.38% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.33% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.03% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.58% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.20% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.20% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.20% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.11% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.10% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.44% 95.56%

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 74333828
LOTUS LTS0155750
wikiData Q104196018