[1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] acetate

Details

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Internal ID 776ca99f-5542-4e71-ae13-0828f766f026
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] acetate
SMILES (Canonical) CC(=C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C)C
SMILES (Isomeric) CC(=C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C)C
InChI InChI=1S/C17H16O6/c1-9(2)16(22-10(3)18)15(20)14-12(21-4)7-5-11-6-8-13(19)23-17(11)14/h5-8H,1-4H3
InChI Key MDZMLCBVLYJYDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H16O6
Molecular Weight 316.30 g/mol
Exact Mass 316.09468823 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 6
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 [1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 + 0.7902 79.02%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6596 65.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9379 93.79%
OATP1B3 inhibitior + 0.9774 97.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6390 63.90%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate - 0.8126 81.26%
CYP3A4 substrate - 0.5360 53.60%
CYP2C9 substrate - 0.5964 59.64%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.5904 59.04%
CYP2C9 inhibition - 0.7017 70.17%
CYP2C19 inhibition + 0.8123 81.23%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition + 0.8729 87.29%
CYP2C8 inhibition - 0.6278 62.78%
CYP inhibitory promiscuity + 0.7830 78.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4941 49.41%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.6568 65.68%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9781 97.81%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4407 44.07%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6636 66.36%
Acute Oral Toxicity (c) III 0.5250 52.50%
Estrogen receptor binding + 0.7304 73.04%
Androgen receptor binding + 0.7108 71.08%
Thyroid receptor binding - 0.6694 66.94%
Glucocorticoid receptor binding + 0.6199 61.99%
Aromatase binding + 0.6887 68.87%
PPAR gamma + 0.5710 57.10%
Honey bee toxicity - 0.9374 93.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7449 74.49%
Fish aquatic toxicity + 0.9925 99.25%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.81% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.51% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.20% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 83.94% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.47% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.64% 91.11%

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.
Leionema ralstonii

Cross-Links

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PubChem 14235341
LOTUS LTS0147222
wikiData Q105162081