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12-Hexan-2-yl-8-methoxy-5-methyl-13-oxa-1-azabicyclo[13.3.0]octadec-3-ene-2,14-dione

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 301c7bc5-41b9-4fae-8b3e-3cc4443ad388
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 12-hexan-2-yl-8-methoxy-5-methyl-13-oxa-1-azabicyclo[13.3.0]octadec-3-ene-2,14-dione
SMILES (Canonical) CCCCC(C)C1CCCC(CCC(C=CC(=O)N2CCCC2C(=O)O1)C)OC
SMILES (Isomeric) CCCCC(C)C1CCCC(CCC(C=CC(=O)N2CCCC2C(=O)O1)C)OC
InChI InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3
InChI Key BWNYFNVEJYUZSV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H41NO4
Molecular Weight 407.60 g/mol
Exact Mass 407.30355879 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Hexan-2-yl-8-methoxy-5-methyl-13-oxa-1-azabicyclo[13.3.0]octadec-3-ene-2,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9301 93.01%
Caco-2 + 0.6595 65.95%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4322 43.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8603 86.03%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8304 83.04%
P-glycoprotein inhibitior + 0.6823 68.23%
P-glycoprotein substrate + 0.6618 66.18%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9003 90.03%
CYP3A4 inhibition - 0.7190 71.90%
CYP2C9 inhibition - 0.8873 88.73%
CYP2C19 inhibition - 0.7966 79.66%
CYP2D6 inhibition - 0.9011 90.11%
CYP1A2 inhibition - 0.7814 78.14%
CYP2C8 inhibition - 0.8101 81.01%
CYP inhibitory promiscuity - 0.9378 93.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6058 60.58%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.8196 81.96%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6642 66.42%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6451 64.51%
Acute Oral Toxicity (c) III 0.6933 69.33%
Estrogen receptor binding + 0.6681 66.81%
Androgen receptor binding + 0.5951 59.51%
Thyroid receptor binding - 0.5245 52.45%
Glucocorticoid receptor binding + 0.5956 59.56%
Aromatase binding - 0.7040 70.40%
PPAR gamma - 0.6592 65.92%
Honey bee toxicity - 0.8738 87.38%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7343 73.43%

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 99.21% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.28% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 95.93% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.77% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.63% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.22% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.86% 97.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.58% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.99% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.61% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 87.32% 91.49%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.51% 82.38%
CHEMBL1907 P15144 Aminopeptidase N 86.05% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.57% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.31% 94.66%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.07% 99.18%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.58% 95.00%
CHEMBL1871 P10275 Androgen Receptor 84.19% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.73% 92.94%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.53% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.51% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.40% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 83.37% 95.62%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.09% 91.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.05% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.79% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.95% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.66% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.22% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.02% 95.34%

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 162815390
LOTUS LTS0083141
wikiData Q103817084