3-(6,7-Dimethoxy-2-oxochromen-3-yl)-6,7-dimethoxychromen-2-one

Details

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Internal ID 8c4d5362-915e-4a12-b6c8-5cc66df8425a
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 3-(6,7-dimethoxy-2-oxochromen-3-yl)-6,7-dimethoxychromen-2-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=CC(=C(C=C4OC3=O)OC)OC)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CC4=CC(=C(C=C4OC3=O)OC)OC)OC
InChI InChI=1S/C22H18O8/c1-25-17-7-11-5-13(21(23)29-15(11)9-19(17)27-3)14-6-12-8-18(26-2)20(28-4)10-16(12)30-22(14)24/h5-10H,1-4H3
InChI Key VJONVKCCHOWVJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H18O8
Molecular Weight 410.40 g/mol
Exact Mass 410.10016753 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 8
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 3-(6,7-Dimethoxy-2-oxochromen-3-yl)-6,7-dimethoxychromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9701 97.01%
Caco-2 + 0.5579 55.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.6857 68.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9333 93.33%
OATP1B3 inhibitior + 0.9716 97.16%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8920 89.20%
P-glycoprotein inhibitior + 0.9534 95.34%
P-glycoprotein substrate - 0.8601 86.01%
CYP3A4 substrate - 0.6122 61.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8151 81.51%
CYP3A4 inhibition - 0.7086 70.86%
CYP2C9 inhibition - 0.9488 94.88%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9706 97.06%
CYP1A2 inhibition + 0.6712 67.12%
CYP2C8 inhibition - 0.9225 92.25%
CYP inhibitory promiscuity - 0.5228 52.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4801 48.01%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.8067 80.67%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9750 97.50%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7943 79.43%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.9387 93.87%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.6326 63.26%
Acute Oral Toxicity (c) II 0.5551 55.51%
Estrogen receptor binding + 0.8972 89.72%
Androgen receptor binding + 0.6978 69.78%
Thyroid receptor binding + 0.5597 55.97%
Glucocorticoid receptor binding + 0.7898 78.98%
Aromatase binding - 0.6599 65.99%
PPAR gamma + 0.8416 84.16%
Honey bee toxicity - 0.8928 89.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9597 95.97%

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 92.36% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.82% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.27% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.29% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.86% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.39% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.90% 98.75%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.81% 92.38%

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.
Citrus medica
Glechoma hederacea

Cross-Links

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PubChem 102288068
LOTUS LTS0183982
wikiData Q105327958