Linderoflavone A

Details

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Internal ID 9bc3e1d6-6345-4473-853a-d95f4235a843
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
IUPAC Name 2-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
SMILES (Canonical) COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)O
SMILES (Isomeric) COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC4=C(C=C3)OCO4)OC)O
InChI InChI=1S/C18H14O8/c1-22-17-14(20)13-9(19)6-11(26-16(13)18(23-2)15(17)21)8-3-4-10-12(5-8)25-7-24-10/h3-6,20-21H,7H2,1-2H3
InChI Key QFVKOJSHXTWDPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14O8
Molecular Weight 358.30 g/mol
Exact Mass 358.06886740 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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LMPK12111480

2D Structure

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2D Structure of Linderoflavone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9276 92.76%
Caco-2 + 0.7232 72.32%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7392 73.92%
OATP2B1 inhibitior - 0.7164 71.64%
OATP1B1 inhibitior + 0.8974 89.74%
OATP1B3 inhibitior + 0.8279 82.79%
MATE1 inhibitior + 0.5200 52.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6070 60.70%
P-glycoprotein inhibitior + 0.6688 66.88%
P-glycoprotein substrate - 0.8803 88.03%
CYP3A4 substrate + 0.5266 52.66%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition + 0.9162 91.62%
CYP2C9 inhibition + 0.8141 81.41%
CYP2C19 inhibition + 0.7802 78.02%
CYP2D6 inhibition + 0.5646 56.46%
CYP1A2 inhibition - 0.7950 79.50%
CYP2C8 inhibition - 0.5757 57.57%
CYP inhibitory promiscuity + 0.9038 90.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5504 55.04%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.6027 60.27%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6451 64.51%
Micronuclear + 0.8774 87.74%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8392 83.92%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7519 75.19%
Acute Oral Toxicity (c) III 0.7142 71.42%
Estrogen receptor binding + 0.9312 93.12%
Androgen receptor binding + 0.7974 79.74%
Thyroid receptor binding + 0.7029 70.29%
Glucocorticoid receptor binding + 0.8690 86.90%
Aromatase binding + 0.7640 76.40%
PPAR gamma + 0.8117 81.17%
Honey bee toxicity - 0.8620 86.20%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9106 91.06%

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 99.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.72% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.96% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.48% 94.00%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.64% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.18% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.91% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.55% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.68% 94.80%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.66% 83.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.27% 99.15%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 85.22% 93.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%

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.
Lindera lucida

Cross-Links

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PubChem 44258651
LOTUS LTS0155743
wikiData Q105219800