(2e,4e,11e)-12-(benzo[1,3]dioxol-5-yl)-N-(3-methylbutyl)dodeca-2,4,11-trien-amide

Details

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Internal ID 59d3b24f-c4a8-4b2c-be5c-7213d25df3be
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (2E,4E,11E)-12-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)dodeca-2,4,11-trienamide
SMILES (Canonical) CC(C)CCNC(=O)C=CC=CCCCCCC=CC1=CC2=C(C=C1)OCO2
SMILES (Isomeric) CC(C)CCNC(=O)/C=C/C=C/CCCCC/C=C/C1=CC2=C(C=C1)OCO2
InChI InChI=1S/C24H33NO3/c1-20(2)16-17-25-24(26)13-11-9-7-5-3-4-6-8-10-12-21-14-15-22-23(18-21)28-19-27-22/h7,9-15,18,20H,3-6,8,16-17,19H2,1-2H3,(H,25,26)/b9-7+,12-10+,13-11+
InChI Key DWPMNGYHFAAZBH-JPSRSCNUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H33NO3
Molecular Weight 383.50 g/mol
Exact Mass 383.24604391 g/mol
Topological Polar Surface Area (TPSA) 47.60 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2e,4e,11e)-12-(benzo[1,3]dioxol-5-yl)-N-(3-methylbutyl)dodeca-2,4,11-trien-amide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5379 53.79%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6019 60.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7709 77.09%
P-glycoprotein inhibitior + 0.7769 77.69%
P-glycoprotein substrate - 0.5209 52.09%
CYP3A4 substrate + 0.5571 55.71%
CYP2C9 substrate - 0.6355 63.55%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.5967 59.67%
CYP2C9 inhibition - 0.6386 63.86%
CYP2C19 inhibition + 0.6089 60.89%
CYP2D6 inhibition + 0.6173 61.73%
CYP1A2 inhibition + 0.6083 60.83%
CYP2C8 inhibition - 0.7756 77.56%
CYP inhibitory promiscuity + 0.6335 63.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.6467 64.67%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.8995 89.95%
Ames mutagenesis - 0.6828 68.28%
Human Ether-a-go-go-Related Gene inhibition + 0.8549 85.49%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.7673 76.73%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8753 87.53%
Acute Oral Toxicity (c) III 0.6605 66.05%
Estrogen receptor binding - 0.4824 48.24%
Androgen receptor binding + 0.8910 89.10%
Thyroid receptor binding + 0.5390 53.90%
Glucocorticoid receptor binding + 0.6436 64.36%
Aromatase binding + 0.6717 67.17%
PPAR gamma - 0.5137 51.37%
Honey bee toxicity - 0.9265 92.65%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5337 53.37%
Fish aquatic toxicity + 0.9463 94.63%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.16% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.99% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.33% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.33% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.07% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.60% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.25% 94.80%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.02% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL2039 P27338 Monoamine oxidase B 88.52% 92.51%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.37% 85.30%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.36% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.44% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.48% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.96% 95.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.67% 89.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.18% 96.47%
CHEMBL4208 P20618 Proteasome component C5 81.73% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.71% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.64% 93.56%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 80.52% 81.29%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.09% 80.96%

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.
Beilschmiedia zenkeri
Piper nigrum

Cross-Links

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PubChem 11222817
LOTUS LTS0140616
wikiData Q104401172