7-Hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-4a,8a-dihydrochromen-2-one

Details

Top
Internal ID 87d5f066-83f9-40a5-aef8-ed5eef56d4db
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-4a,8a-dihydrochromen-2-one
SMILES (Canonical) COC1=CC2C=C(C(=O)OC2C=C1O)OC3=CC4=C(C=C3)C=CC(=O)O4
SMILES (Isomeric) COC1=CC2C=C(C(=O)OC2C=C1O)OC3=CC4=C(C=C3)C=CC(=O)O4
InChI InChI=1S/C19H14O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,11,15,20H,1H3
InChI Key UJRSXAFBORHKBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H14O7
Molecular Weight 354.30 g/mol
Exact Mass 354.07395278 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-Hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxy-4a,8a-dihydrochromen-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9750 97.50%
Caco-2 - 0.5498 54.98%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8060 80.60%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6041 60.41%
P-glycoprotein inhibitior + 0.6583 65.83%
P-glycoprotein substrate - 0.7697 76.97%
CYP3A4 substrate + 0.5509 55.09%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.6683 66.83%
CYP2C9 inhibition - 0.8903 89.03%
CYP2C19 inhibition - 0.7113 71.13%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.5980 59.80%
CYP2C8 inhibition + 0.5403 54.03%
CYP inhibitory promiscuity - 0.6447 64.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.6323 63.23%
Eye corrosion - 0.9719 97.19%
Eye irritation - 0.7973 79.73%
Skin irritation - 0.6099 60.99%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6950 69.50%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6354 63.54%
Acute Oral Toxicity (c) III 0.6220 62.20%
Estrogen receptor binding + 0.8810 88.10%
Androgen receptor binding + 0.7111 71.11%
Thyroid receptor binding - 0.5169 51.69%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding - 0.5597 55.97%
PPAR gamma + 0.7493 74.93%
Honey bee toxicity - 0.8350 83.50%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9597 95.97%

Targets

Top

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 98.65% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.02% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.94% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.48% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.77% 97.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.12% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.03% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.92% 90.00%
CHEMBL2535 P11166 Glucose transporter 85.09% 98.75%
CHEMBL2581 P07339 Cathepsin D 81.38% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.01% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 80.17% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.04% 97.09%

Plants that contains it

Top
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.
Dirca occidentalis

Cross-Links

Top
PubChem 163023212
LOTUS LTS0164052
wikiData Q105274156