Flindulatin

Details

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Internal ID 33c00210-e344-4546-aa26-b15dfbef44ce
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
IUPAC Name 5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC
SMILES (Isomeric) COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC
InChI InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)16-19(25-4)15(21)14-12(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3
InChI Key SQOMVBRIXCJFKW-UHFFFAOYSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18O7
Molecular Weight 358.30 g/mol
Exact Mass 358.10525291 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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NSC678105
521-44-8
5-Hydroxy-3,4',7,8-tetramethoxyflavone
3,7,8,4'-Tetramethylherbacetin
5-Hydroxy-2-(4-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one
CHEMBL164899
SCHEMBL2344202
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
LMPK12113163
5-Hydroxy-3,7,8-tetramethoxyflavone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Flindulatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.8147 81.47%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7745 77.45%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.9505 95.05%
OATP1B3 inhibitior + 0.9817 98.17%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4751 47.51%
P-glycoprotein inhibitior + 0.8839 88.39%
P-glycoprotein substrate - 0.8941 89.41%
CYP3A4 substrate + 0.5254 52.54%
CYP2C9 substrate - 0.6401 64.01%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.5748 57.48%
CYP2C9 inhibition - 0.8861 88.61%
CYP2C19 inhibition + 0.5778 57.78%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.8530 85.30%
CYP2C8 inhibition + 0.6996 69.96%
CYP inhibitory promiscuity + 0.6103 61.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5716 57.16%
Eye corrosion - 0.9793 97.93%
Eye irritation + 0.7269 72.69%
Skin irritation - 0.7150 71.50%
Skin corrosion - 0.9836 98.36%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4871 48.71%
Micronuclear + 0.8359 83.59%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9504 95.04%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4554 45.54%
Acute Oral Toxicity (c) II 0.4982 49.82%
Estrogen receptor binding + 0.8714 87.14%
Androgen receptor binding + 0.8538 85.38%
Thyroid receptor binding + 0.6855 68.55%
Glucocorticoid receptor binding + 0.8624 86.24%
Aromatase binding + 0.7170 71.70%
PPAR gamma + 0.8124 81.24%
Honey bee toxicity - 0.9090 90.90%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.8902 89.02%

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 98.69% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.95% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.28% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.50% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.52% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.44% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.00% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.62% 90.00%
CHEMBL2581 P07339 Cathepsin D 84.59% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.28% 85.14%
CHEMBL1907 P15144 Aminopeptidase N 83.85% 93.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.44% 95.50%
CHEMBL2535 P11166 Glucose transporter 82.28% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 81.51% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.03% 92.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.40% 93.65%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.03% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.00% 99.23%

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.
Aconitum volubile
Derris montana
Flindersia maculosa
Muntingia calabura
Nothofagus alpina
Sophora mollis

Cross-Links

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PubChem 5466138
NPASS NPC32557
LOTUS LTS0000675
wikiData Q105258356