7-hydroxy-4H-chromen-4-one

Details

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Internal ID 662acb09-1430-4e09-993a-32d6eba92975
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 7-hydroxychromen-4-one
SMILES (Canonical) C1=CC2=C(C=C1O)OC=CC2=O
SMILES (Isomeric) C1=CC2=C(C=C1O)OC=CC2=O
InChI InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H
InChI Key WVJCRTSTRGRJJT-UHFFFAOYSA-N
Popularity 68 references in papers

Physical and Chemical Properties

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Molecular Formula C9H6O3
Molecular Weight 162.14 g/mol
Exact Mass 162.031694049 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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7-hydroxy-4H-chromen-4-one
7-hydroxychromen-4-one
7-Hydroxy-4-benzopyrone
7-Hydroxychromone
7-Hydroxy-4-chromone
EINECS 261-973-7
CHEMBL58827
7-Hydroxy-4-chromone, 97%
MFCD00209371
7-Hydroxybenzopyran-4-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 7-hydroxy-4H-chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.8931 89.31%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6018 60.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9938 99.38%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9664 96.64%
P-glycoprotein inhibitior - 0.9630 96.30%
P-glycoprotein substrate - 0.9560 95.60%
CYP3A4 substrate - 0.5927 59.27%
CYP2C9 substrate - 0.8238 82.38%
CYP2D6 substrate - 0.8051 80.51%
CYP3A4 inhibition - 0.6607 66.07%
CYP2C9 inhibition - 0.7608 76.08%
CYP2C19 inhibition + 0.6440 64.40%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition + 0.9767 97.67%
CYP2C8 inhibition - 0.7114 71.14%
CYP inhibitory promiscuity - 0.7610 76.10%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9313 93.13%
Carcinogenicity (trinary) Non-required 0.4615 46.15%
Eye corrosion - 0.9269 92.69%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.7953 79.53%
Skin corrosion - 0.9929 99.29%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8746 87.46%
Micronuclear + 0.7759 77.59%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation - 0.7677 76.77%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5430 54.30%
Acute Oral Toxicity (c) III 0.6975 69.75%
Estrogen receptor binding - 0.6406 64.06%
Androgen receptor binding + 0.7733 77.33%
Thyroid receptor binding - 0.5773 57.73%
Glucocorticoid receptor binding - 0.5595 55.95%
Aromatase binding - 0.5375 53.75%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8898 88.98%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.5253 52.53%
Fish aquatic toxicity + 0.7626 76.26%

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 98.45% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.64% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.73% 89.00%
CHEMBL2581 P07339 Cathepsin D 84.74% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.68% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.62% 94.73%
CHEMBL3194 P02766 Transthyretin 80.98% 90.71%

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.
Actinidia valvata
Dipteryx odorata
Phlojodicarpus villosus

Cross-Links

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PubChem 5409279
NPASS NPC60558
LOTUS LTS0172297
wikiData Q83082699