[(2S)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate

Details

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Internal ID 0bfc7439-4c51-4f36-987c-87447121bb5f
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name [(2S)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate
SMILES (Canonical) CC(=C)C(COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)OC
SMILES (Isomeric) CC(=C)[C@H](COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)OC
InChI InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3/t13-/m0/s1
InChI Key KJRYZFDEVYMOEY-ZDUSSCGKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H18O5
Molecular Weight 302.32 g/mol
Exact Mass 302.11542367 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 5
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 [(2S)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 + 0.8148 81.48%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6743 67.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9139 91.39%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7879 78.79%
P-glycoprotein inhibitior - 0.4662 46.62%
P-glycoprotein substrate - 0.7809 78.09%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8669 86.69%
CYP3A4 inhibition + 0.5175 51.75%
CYP2C9 inhibition - 0.5446 54.46%
CYP2C19 inhibition + 0.8340 83.40%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition + 0.9357 93.57%
CYP2C8 inhibition - 0.6639 66.39%
CYP inhibitory promiscuity + 0.8311 83.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.7683 76.83%
Eye corrosion - 0.9776 97.76%
Eye irritation - 0.8010 80.10%
Skin irritation - 0.7901 79.01%
Skin corrosion - 0.9714 97.14%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7254 72.54%
Micronuclear + 0.5333 53.33%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.7570 75.70%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5916 59.16%
Acute Oral Toxicity (c) III 0.5146 51.46%
Estrogen receptor binding + 0.6354 63.54%
Androgen receptor binding + 0.7788 77.88%
Thyroid receptor binding - 0.5589 55.89%
Glucocorticoid receptor binding + 0.5899 58.99%
Aromatase binding + 0.7112 71.12%
PPAR gamma + 0.5216 52.16%
Honey bee toxicity - 0.8846 88.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6449 64.49%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.18% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 88.97% 90.20%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.66% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.56% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.46% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.83% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.82% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.67% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.45% 99.23%
CHEMBL4208 P20618 Proteasome component C5 83.34% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.75% 95.56%
CHEMBL2535 P11166 Glucose transporter 81.85% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.45% 96.00%

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.
Murraya paniculata

Cross-Links

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PubChem 124511598
LOTUS LTS0150049
wikiData Q105141940