N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,3-dimethylbutanamide

Details

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Internal ID 4159a0ea-fd78-4650-aef4-a27f745e4f3c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,3-dimethylbutanamide
SMILES (Canonical) CC(C)CC(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
SMILES (Isomeric) CC(C)CC(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
InChI InChI=1S/C19H27NO2/c1-14(2)12-18(21)20(5)11-9-15-6-7-17-16(13-15)8-10-19(3,4)22-17/h6-8,10,13-14H,9,11-12H2,1-5H3
InChI Key AYZROHZPTYWIEK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H27NO2
Molecular Weight 301.40 g/mol
Exact Mass 301.204179104 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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SCHEMBL16011689

2D Structure

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2D Structure of N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,3-dimethylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.8622 86.22%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4903 49.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8972 89.72%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.4547 45.47%
P-glycoprotein inhibitior - 0.6043 60.43%
P-glycoprotein substrate - 0.5744 57.44%
CYP3A4 substrate + 0.6499 64.99%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.8825 88.25%
CYP2C9 inhibition - 0.7817 78.17%
CYP2C19 inhibition - 0.6344 63.44%
CYP2D6 inhibition - 0.6871 68.71%
CYP1A2 inhibition + 0.5405 54.05%
CYP2C8 inhibition - 0.7440 74.40%
CYP inhibitory promiscuity - 0.7268 72.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6990 69.90%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9773 97.73%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.8578 85.78%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7817 78.17%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8007 80.07%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4546 45.46%
Acute Oral Toxicity (c) III 0.6540 65.40%
Estrogen receptor binding - 0.6334 63.34%
Androgen receptor binding + 0.7018 70.18%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding - 0.6851 68.51%
Aromatase binding - 0.5051 50.51%
PPAR gamma - 0.6944 69.44%
Honey bee toxicity - 0.8530 85.30%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6252 62.52%
Fish aquatic toxicity + 0.8517 85.17%

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 98.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.21% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 91.32% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.67% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.58% 85.14%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.90% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.31% 96.77%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.08% 89.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.66% 95.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.90% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.19% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 80.15% 90.20%

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.
Amyris texana

Cross-Links

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PubChem 15693450
LOTUS LTS0103452
wikiData Q104921538