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12-Hexan-2-yl-8-methoxy-3,5-dimethyl-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 22bc2938-2321-45c6-883f-dd5a0bfd9481
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name 12-hexan-2-yl-8-methoxy-3,5-dimethyl-13-oxa-1-azabicyclo[13.3.0]octadec-3-ene-2,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H43NO4/c1-6-7-10-19(3)23-13-8-11-21(29-5)15-14-18(2)17-20(4)24(27)26-16-9-12-22(26)25(28)30-23/h17-19,21-23H,6-16H2,1-5H3
InChI Key XWYPACJKLTZIII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H43NO4
Molecular Weight 421.60 g/mol
Exact Mass 421.31920885 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.28
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-3,5-dimethyl-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 + 0.9471 94.71%
Caco-2 + 0.6783 67.83%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5354 53.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8640 86.40%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8233 82.33%
P-glycoprotein inhibitior + 0.7022 70.22%
P-glycoprotein substrate + 0.6345 63.45%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 0.6159 61.59%
CYP2D6 substrate - 0.9020 90.20%
CYP3A4 inhibition - 0.6455 64.55%
CYP2C9 inhibition - 0.8426 84.26%
CYP2C19 inhibition - 0.7306 73.06%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition - 0.6414 64.14%
CYP2C8 inhibition - 0.7744 77.44%
CYP inhibitory promiscuity - 0.8930 89.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5364 53.64%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.5864 58.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6877 68.77%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6407 64.07%
Acute Oral Toxicity (c) III 0.6773 67.73%
Estrogen receptor binding + 0.6453 64.53%
Androgen receptor binding + 0.5467 54.67%
Thyroid receptor binding - 0.5486 54.86%
Glucocorticoid receptor binding + 0.5854 58.54%
Aromatase binding - 0.6051 60.51%
PPAR gamma - 0.5589 55.89%
Honey bee toxicity - 0.8670 86.70%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8686 86.86%

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%
CHEMBL1902 P62942 FK506-binding protein 1A 96.66% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.32% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.58% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.25% 94.45%
CHEMBL1907 P15144 Aminopeptidase N 90.87% 93.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.46% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.54% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.85% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.73% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.58% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.31% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.23% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.75% 91.81%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.05% 91.76%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.98% 99.18%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.26% 98.33%
CHEMBL1871 P10275 Androgen Receptor 84.05% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.43% 94.80%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.01% 93.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.84% 86.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.24% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.80% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.75% 95.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.23% 100.00%

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 162815387
LOTUS LTS0215445
wikiData Q104201414