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methyl (2E,3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

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 835dbad3-62e2-4cd1-a567-6db4e558d376
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name methyl (2E,3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILES (Canonical) CC(=C(C=CC1=CC2=C(C=C1)OCC(C(O2)(C)C)OC(C)(C)C=C)OC)C(=COC)C(=O)OC
SMILES (Isomeric) C/C(=C(/C=C/C1=CC2=C(C=C1)OC[C@@H](C(O2)(C)C)OC(C)(C)C=C)\OC)/C(=C\OC)/C(=O)OC
InChI InChI=1S/C27H36O7/c1-10-26(3,4)34-24-17-32-22-14-12-19(15-23(22)33-27(24,5)6)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,24H,1,17H2,2-9H3/b13-11+,20-16+,21-18+/t24-/m0/s1
InChI Key WJEHUVUPSLQNSI-GHJTYKTFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C27H36O7
Molecular Weight 472.60 g/mol
Exact Mass 472.24610348 g/mol
Topological Polar Surface Area (TPSA) 72.40 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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CHEMBL91889
methyl (2E,3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

2D Structure

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2D Structure of methyl (2E,3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.5905 59.05%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6350 63.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9020 90.20%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9399 93.99%
P-glycoprotein inhibitior + 0.8421 84.21%
P-glycoprotein substrate + 0.5184 51.84%
CYP3A4 substrate + 0.6704 67.04%
CYP2C9 substrate + 0.6017 60.17%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition + 0.6572 65.72%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition + 0.6610 66.10%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition + 0.6960 69.60%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.7118 71.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8618 86.18%
Carcinogenicity (trinary) Non-required 0.6200 62.00%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7431 74.31%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8998 89.98%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.5736 57.36%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5808 58.08%
Acute Oral Toxicity (c) III 0.4874 48.74%
Estrogen receptor binding + 0.8440 84.40%
Androgen receptor binding + 0.7938 79.38%
Thyroid receptor binding + 0.8107 81.07%
Glucocorticoid receptor binding + 0.7384 73.84%
Aromatase binding + 0.7019 70.19%
PPAR gamma + 0.6666 66.66%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9840 98.40%

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 99.74% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.78% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.11% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.37% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.87% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.97% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.03% 92.94%
CHEMBL4208 P20618 Proteasome component C5 87.67% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.35% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.17% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.75% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.13% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.61% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.83% 92.88%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.63% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.52% 97.09%
CHEMBL5028 O14672 ADAM10 82.55% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.80% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.63% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.21% 92.62%

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 6476323
LOTUS LTS0232937
wikiData Q104990569