Methyl 3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-enoate

Details

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Internal ID 322b52ea-e0f7-4d9d-9b45-c9b400cc7a05
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name methyl 3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-enoate
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)OC)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)OC)C
InChI InChI=1S/C16H18O4/c1-16(2)10-9-12-13(20-16)7-5-11(15(12)19-4)6-8-14(17)18-3/h5-10H,1-4H3
InChI Key RGFXJZPDFCWSGE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18O4
Molecular Weight 274.31 g/mol
Exact Mass 274.12050905 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.9266 92.66%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6503 65.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8918 89.18%
OATP1B3 inhibitior + 0.9871 98.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7242 72.42%
P-glycoprotein inhibitior - 0.8136 81.36%
P-glycoprotein substrate - 0.8603 86.03%
CYP3A4 substrate + 0.5554 55.54%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition + 0.6149 61.49%
CYP2C9 inhibition - 0.7675 76.75%
CYP2C19 inhibition + 0.6955 69.55%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition + 0.8528 85.28%
CYP2C8 inhibition - 0.5633 56.33%
CYP inhibitory promiscuity + 0.6814 68.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Danger 0.4240 42.40%
Eye corrosion - 0.9579 95.79%
Eye irritation + 0.8387 83.87%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9742 97.42%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7342 73.42%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5935 59.35%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.4753 47.53%
Acute Oral Toxicity (c) II 0.5019 50.19%
Estrogen receptor binding + 0.9141 91.41%
Androgen receptor binding - 0.5133 51.33%
Thyroid receptor binding + 0.6614 66.14%
Glucocorticoid receptor binding + 0.5671 56.71%
Aromatase binding + 0.8358 83.58%
PPAR gamma + 0.7291 72.91%
Honey bee toxicity - 0.9148 91.48%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9758 97.58%

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 98.68% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.41% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.59% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.96% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.39% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.26% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.59% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.26% 89.50%

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.
Drummondita calida

Cross-Links

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PubChem 162855079
LOTUS LTS0034816
wikiData Q105235812