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9-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxy-3H-benzo[f][2]benzofuran-1-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7b1c685d-d2d9-456d-828a-082ac99d2d29
Taxonomy Lignans, neolignans and related compounds > Arylnaphthalene lignans
IUPAC Name 9-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H20O8/c1-25-17-9-12-13(20(26-2)21(17)27-3)8-14-19(22(24)31-23(14)28-4)18(12)11-5-6-15-16(7-11)30-10-29-15/h5-9,23H,10H2,1-4H3
InChI Key NYAPSJHDGQOIMJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20O8
Molecular Weight 424.40 g/mol
Exact Mass 424.11581759 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxy-3H-benzo[f][2]benzofuran-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.8108 81.08%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7346 73.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9343 93.43%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8843 88.43%
P-glycoprotein inhibitior + 0.8120 81.20%
P-glycoprotein substrate - 0.8031 80.31%
CYP3A4 substrate + 0.6142 61.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8422 84.22%
CYP3A4 inhibition + 0.8902 89.02%
CYP2C9 inhibition + 0.9104 91.04%
CYP2C19 inhibition + 0.9300 93.00%
CYP2D6 inhibition - 0.6067 60.67%
CYP1A2 inhibition - 0.6180 61.80%
CYP2C8 inhibition + 0.6469 64.69%
CYP inhibitory promiscuity + 0.9334 93.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4143 41.43%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.7542 75.42%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9764 97.64%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7040 70.40%
Micronuclear + 0.7774 77.74%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7407 74.07%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5387 53.87%
Acute Oral Toxicity (c) III 0.5661 56.61%
Estrogen receptor binding + 0.9474 94.74%
Androgen receptor binding + 0.6327 63.27%
Thyroid receptor binding + 0.7901 79.01%
Glucocorticoid receptor binding + 0.9181 91.81%
Aromatase binding + 0.5188 51.88%
PPAR gamma + 0.8126 81.26%
Honey bee toxicity - 0.7002 70.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9733 97.33%

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 97.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.38% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.25% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.18% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.20% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.08% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.01% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.69% 80.96%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.04% 96.09%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 89.66% 82.67%
CHEMBL240 Q12809 HERG 89.42% 89.76%
CHEMBL2581 P07339 Cathepsin D 88.82% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.63% 97.14%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 84.49% 82.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.69% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.60% 96.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.51% 94.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.26% 95.53%
CHEMBL2535 P11166 Glucose transporter 82.90% 98.75%
CHEMBL3438 Q05513 Protein kinase C zeta 82.79% 88.48%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.41% 99.17%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.39% 92.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.93% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.16% 89.62%
CHEMBL1907 P15144 Aminopeptidase N 81.13% 93.31%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.92% 95.78%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.81% 96.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.59% 85.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10526333
LOTUS LTS0044769
wikiData Q105187413