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7a-[4-[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-[6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-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 7a3e640f-ff25-4196-b7c2-3b877736c572
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans
IUPAC Name 7a-[4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-[6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one
SMILES (Canonical) COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4C(C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)C7C8COC(C8CO7)C9=CC1=C(C=C9)OCO1)OC)O)OC
SMILES (Isomeric) COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4C(C5(C(=CC4=O)OCO5)OC6=C(C=C(C=C6)C7C8COC(C8CO7)C9=CC1=C(C=C9)OCO1)OC)O)OC
InChI InChI=1S/C41H42O14/c1-44-28-7-4-20(10-31(28)45-2)37-25-16-50-39(26(25)17-49-37)35-27(42)13-34-41(40(35)43,54-19-53-34)55-30-9-6-21(11-32(30)46-3)36-23-14-48-38(24(23)15-47-36)22-5-8-29-33(12-22)52-18-51-29/h4-13,23-26,35-40,43H,14-19H2,1-3H3
InChI Key XZCCFCCPSAPCOZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H42O14
Molecular Weight 758.80 g/mol
Exact Mass 758.25745601 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7a-[4-[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-[6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 - 0.8497 84.97%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8430 84.30%
OATP2B1 inhibitior + 0.5628 56.28%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.9624 96.24%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9539 95.39%
P-glycoprotein inhibitior + 0.8011 80.11%
P-glycoprotein substrate - 0.6034 60.34%
CYP3A4 substrate + 0.6802 68.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8106 81.06%
CYP3A4 inhibition + 0.8835 88.35%
CYP2C9 inhibition + 0.6511 65.11%
CYP2C19 inhibition + 0.7646 76.46%
CYP2D6 inhibition - 0.7951 79.51%
CYP1A2 inhibition - 0.7800 78.00%
CYP2C8 inhibition + 0.5110 51.10%
CYP inhibitory promiscuity + 0.8256 82.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4137 41.37%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8240 82.40%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.7466 74.66%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3462 34.62%
Estrogen receptor binding + 0.8262 82.62%
Androgen receptor binding + 0.7976 79.76%
Thyroid receptor binding + 0.5635 56.35%
Glucocorticoid receptor binding + 0.7549 75.49%
Aromatase binding + 0.5454 54.54%
PPAR gamma + 0.7413 74.13%
Honey bee toxicity - 0.6988 69.88%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9969 99.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL240 Q12809 HERG 94.63% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.47% 89.00%
CHEMBL2535 P11166 Glucose transporter 90.80% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.62% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.56% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.23% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.97% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.34% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.75% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.78% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.08% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 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.
Zanthoxylum simulans

Cross-Links

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PubChem 75586978
LOTUS LTS0244371
wikiData Q105344841