2,5-Dihydroxy-7-methoxy-6-methylflavanone

Details

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Internal ID ccb493f5-580e-415c-8a2c-3ac017bdeae7
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name 2,5-dihydroxy-7-methoxy-6-methyl-2-phenyl-3H-chromen-4-one
SMILES (Canonical) CC1=C(C=C2C(=C1O)C(=O)CC(O2)(C3=CC=CC=C3)O)OC
SMILES (Isomeric) CC1=C(C=C2C(=C1O)C(=O)CC(O2)(C3=CC=CC=C3)O)OC
InChI InChI=1S/C17H16O5/c1-10-13(21-2)8-14-15(16(10)19)12(18)9-17(20,22-14)11-6-4-3-5-7-11/h3-8,19-20H,9H2,1-2H3
InChI Key WJCOVMMXCJSTCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H16O5
Molecular Weight 300.30 g/mol
Exact Mass 300.09977361 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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LMPK12140690

2D Structure

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2D Structure of 2,5-Dihydroxy-7-methoxy-6-methylflavanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9261 92.61%
Caco-2 + 0.6398 63.98%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9528 95.28%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5998 59.98%
P-glycoprotein inhibitior - 0.5967 59.67%
P-glycoprotein substrate - 0.8862 88.62%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.6966 69.66%
CYP2C9 inhibition - 0.5314 53.14%
CYP2C19 inhibition - 0.6228 62.28%
CYP2D6 inhibition - 0.7414 74.14%
CYP1A2 inhibition - 0.7028 70.28%
CYP2C8 inhibition + 0.4489 44.89%
CYP inhibitory promiscuity - 0.6755 67.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.5465 54.65%
Eye corrosion - 0.9898 98.98%
Eye irritation + 0.6577 65.77%
Skin irritation - 0.7402 74.02%
Skin corrosion - 0.9587 95.87%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7417 74.17%
Micronuclear + 0.8159 81.59%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9542 95.42%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5922 59.22%
Acute Oral Toxicity (c) I 0.4579 45.79%
Estrogen receptor binding + 0.7396 73.96%
Androgen receptor binding + 0.5952 59.52%
Thyroid receptor binding + 0.6844 68.44%
Glucocorticoid receptor binding + 0.7358 73.58%
Aromatase binding + 0.7558 75.58%
PPAR gamma + 0.8509 85.09%
Honey bee toxicity - 0.9244 92.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8805 88.05%

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 98.34% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.28% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.31% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.74% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.58% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.67% 85.14%
CHEMBL4208 P20618 Proteasome component C5 88.92% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.87% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.42% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.99% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.38% 82.38%

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.
Leptospermum polygalifolium
Leptospermum recurvum

Cross-Links

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PubChem 12116707
LOTUS LTS0012970
wikiData Q105306684