3',5-Diacetoxy-3,4',6,7-tetramethoxyflavone

Details

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Internal ID 805d5a08-b116-48ff-91fa-cb22afc340d3
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name [5-(5-acetyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
SMILES (Canonical) CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C)OC)OC
SMILES (Isomeric) CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C)OC)OC
InChI InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(29-5)22(18)32-12(2)25/h7-10H,1-6H3
InChI Key QPRSKSMMRGABTA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H22O10
Molecular Weight 458.40 g/mol
Exact Mass 458.12129689 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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3',5-Diacetoxy-3,4',6,7-tetramethoxyflavone

2D Structure

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2D Structure of 3',5-Diacetoxy-3,4',6,7-tetramethoxyflavone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9751 97.51%
Caco-2 + 0.6002 60.02%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6549 65.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9569 95.69%
OATP1B3 inhibitior + 0.9806 98.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6879 68.79%
P-glycoprotein inhibitior + 0.9391 93.91%
P-glycoprotein substrate - 0.6789 67.89%
CYP3A4 substrate + 0.5511 55.11%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.7725 77.25%
CYP2C9 inhibition - 0.9062 90.62%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9796 97.96%
CYP1A2 inhibition + 0.9108 91.08%
CYP2C8 inhibition + 0.7919 79.19%
CYP inhibitory promiscuity + 0.5112 51.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5526 55.26%
Eye corrosion - 0.9752 97.52%
Eye irritation - 0.7946 79.46%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9780 97.80%
Ames mutagenesis - 0.5964 59.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7908 79.08%
Micronuclear + 0.7659 76.59%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9547 95.47%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7102 71.02%
Acute Oral Toxicity (c) II 0.6190 61.90%
Estrogen receptor binding + 0.8744 87.44%
Androgen receptor binding + 0.8319 83.19%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.8463 84.63%
Aromatase binding - 0.5158 51.58%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.7904 79.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5901 59.01%
Fish aquatic toxicity + 0.9683 96.83%

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 95.41% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.79% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.56% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.93% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.43% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.80% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.49% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 82.36% 90.20%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.96% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.84% 81.11%
CHEMBL4302 P08183 P-glycoprotein 1 80.59% 92.98%

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.
Vitex negundo

Cross-Links

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PubChem 44559651
NPASS NPC34725
LOTUS LTS0166820
wikiData Q105225559