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[(R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl] 3-methylbutanoate

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 b14f34af-f1b4-4054-96a7-a1090349ad38
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
IUPAC Name [(R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H26O8/c1-14(2)7-23(26)33-24(16-4-6-20-22(10-16)32-13-30-20)18-11-28-25(27)17(18)8-15-3-5-19-21(9-15)31-12-29-19/h3-6,9-10,14,17-18,24H,7-8,11-13H2,1-2H3/t17-,18+,24+/m1/s1
InChI Key UASRWCGDGKVOMI-YTZAWJCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H26O8
Molecular Weight 454.50 g/mol
Exact Mass 454.16276778 g/mol
Topological Polar Surface Area (TPSA) 89.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.5778 57.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8290 82.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.8561 85.61%
P-glycoprotein substrate - 0.5657 56.57%
CYP3A4 substrate + 0.5716 57.16%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8497 84.97%
CYP3A4 inhibition + 0.8277 82.77%
CYP2C9 inhibition + 0.8294 82.94%
CYP2C19 inhibition + 0.9228 92.28%
CYP2D6 inhibition - 0.6068 60.68%
CYP1A2 inhibition + 0.5713 57.13%
CYP2C8 inhibition - 0.7999 79.99%
CYP inhibitory promiscuity + 0.7605 76.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.4800 48.00%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.8714 87.14%
Skin corrosion - 0.9648 96.48%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7947 79.47%
Micronuclear + 0.5359 53.59%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7093 70.93%
Acute Oral Toxicity (c) III 0.6156 61.56%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.7733 77.33%
Thyroid receptor binding + 0.6383 63.83%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding - 0.6344 63.44%
PPAR gamma + 0.5832 58.32%
Honey bee toxicity - 0.8227 82.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5952 59.52%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.79% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.76% 96.77%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.33% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.04% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.97% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.59% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.58% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.92% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.25% 85.31%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.11% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.47% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.53% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.28% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.91% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 82.56% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.16% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.45% 89.50%

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 21635580
LOTUS LTS0026092
wikiData Q105269030