Methyl 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-enoate

Details

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Internal ID 9be7c90f-048d-497d-86f0-f559a5983ec4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name methyl 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-enoate
SMILES (Canonical) CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=CC(=O)OC)C
SMILES (Isomeric) CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=CC(=O)OC)C
InChI InChI=1S/C20H24O3/c1-14(2)6-8-16-12-15(7-9-18(21)22-5)13-17-10-11-20(3,4)23-19(16)17/h6-7,9-13H,8H2,1-5H3
InChI Key CPUIOXHFPZFMTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O3
Molecular Weight 312.40 g/mol
Exact Mass 312.17254462 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-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 + 0.9959 99.59%
Caco-2 + 0.9023 90.23%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7783 77.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8799 87.99%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6693 66.93%
CYP3A4 substrate + 0.5835 58.35%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8365 83.65%
CYP3A4 inhibition - 0.7857 78.57%
CYP2C9 inhibition + 0.5141 51.41%
CYP2C19 inhibition + 0.7881 78.81%
CYP2D6 inhibition - 0.7457 74.57%
CYP1A2 inhibition + 0.6846 68.46%
CYP2C8 inhibition + 0.4517 45.17%
CYP inhibitory promiscuity + 0.9033 90.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8031 80.31%
Carcinogenicity (trinary) Non-required 0.6746 67.46%
Eye corrosion - 0.9683 96.83%
Eye irritation + 0.7691 76.91%
Skin irritation - 0.6947 69.47%
Skin corrosion - 0.9795 97.95%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8464 84.64%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6412 64.12%
skin sensitisation - 0.5289 52.89%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.6460 64.60%
Acute Oral Toxicity (c) III 0.7649 76.49%
Estrogen receptor binding + 0.9041 90.41%
Androgen receptor binding + 0.5668 56.68%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.7016 70.16%
Aromatase binding + 0.8634 86.34%
PPAR gamma + 0.6639 66.39%
Honey bee toxicity - 0.7975 79.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9830 98.30%

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 98.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.15% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.92% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.18% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.14% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.69% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.66% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.85% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.09% 97.28%
CHEMBL255 P29275 Adenosine A2b receptor 81.98% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.33% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.68% 94.33%
CHEMBL4208 P20618 Proteasome component C5 80.24% 90.00%

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.
Werneria nubigena

Cross-Links

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PubChem 163044990
LOTUS LTS0141026
wikiData Q104967769