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5-[6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole

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 c0c9bbed-fb60-4413-8720-1e8117be151c
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans
IUPAC Name 5-[6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole
SMILES (Canonical) COC1=CC(=CC(=C1OC)OC)C2(C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
SMILES (Isomeric) COC1=CC(=CC(=C1OC)OC)C2(C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
InChI InChI=1S/C23H26O8/c1-24-19-8-14(9-20(25-2)22(19)26-3)23(27-4)16-11-28-21(15(16)10-31-23)13-5-6-17-18(7-13)30-12-29-17/h5-9,15-16,21H,10-12H2,1-4H3
InChI Key RQWOTJIYANUWKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O8
Molecular Weight 430.40 g/mol
Exact Mass 430.16276778 g/mol
Topological Polar Surface Area (TPSA) 73.80 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[6-methoxy-6-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-1,3-benzodioxole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9726 97.26%
Caco-2 + 0.7173 71.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7114 71.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9702 97.02%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7805 78.05%
P-glycoprotein substrate - 0.8583 85.83%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6872 68.72%
CYP3A4 inhibition + 0.9252 92.52%
CYP2C9 inhibition + 0.7209 72.09%
CYP2C19 inhibition + 0.8525 85.25%
CYP2D6 inhibition - 0.7345 73.45%
CYP1A2 inhibition - 0.5949 59.49%
CYP2C8 inhibition + 0.5814 58.14%
CYP inhibitory promiscuity + 0.9125 91.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9208 92.08%
Carcinogenicity (trinary) Non-required 0.4367 43.67%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9057 90.57%
Skin irritation - 0.8408 84.08%
Skin corrosion - 0.9680 96.80%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8805 88.05%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7512 75.12%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.6162 61.62%
Acute Oral Toxicity (c) III 0.5138 51.38%
Estrogen receptor binding + 0.8898 88.98%
Androgen receptor binding + 0.7240 72.40%
Thyroid receptor binding + 0.7259 72.59%
Glucocorticoid receptor binding + 0.8795 87.95%
Aromatase binding - 0.4880 48.80%
PPAR gamma + 0.6890 68.90%
Honey bee toxicity - 0.6854 68.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9893 98.93%

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 96.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.93% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.87% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.86% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.77% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.61% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.50% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.30% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.47% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.29% 89.44%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.03% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.49% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.32% 89.62%
CHEMBL2535 P11166 Glucose transporter 84.31% 98.75%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.29% 85.49%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.86% 82.67%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.67% 94.03%
CHEMBL3438 Q05513 Protein kinase C zeta 83.18% 88.48%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.87% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.49% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85122444
LOTUS LTS0187804
wikiData Q105243804