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[(1S,14S)-5-methyl-3,6-dioxo-4-sulanylidene-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate

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 26ecb501-84a2-459e-8f9f-14d56bfb717a
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name [(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate
SMILES (Canonical) CN1C(=O)C2=CC3=COC=CC(C3N2C(=O)C1=S)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)OC
SMILES (Isomeric) CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=S)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)OC
InChI InChI=1S/C28H22N2O9S/c1-29-25(32)18-11-17-14-37-9-8-21(24(17)30(18)26(33)27(29)40)39-28(34)16-5-7-20(36-3)23(12-16)38-22-10-15(13-31)4-6-19(22)35-2/h4-14,21,24H,1-3H3/t21-,24-/m0/s1
InChI Key MGHHPGUZWMPXCS-URXFXBBRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H22N2O9S
Molecular Weight 562.50 g/mol
Exact Mass 562.10460146 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 10
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 [(1S,14S)-5-methyl-3,6-dioxo-4-sulanylidene-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8807 88.07%
Caco-2 - 0.6901 69.01%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4295 42.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8537 85.37%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8598 85.98%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.9352 93.52%
P-glycoprotein substrate + 0.6166 61.66%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8230 82.30%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.5666 56.66%
CYP2C19 inhibition + 0.6039 60.39%
CYP2D6 inhibition - 0.8384 83.84%
CYP1A2 inhibition - 0.5260 52.60%
CYP2C8 inhibition + 0.7578 75.78%
CYP inhibitory promiscuity + 0.6906 69.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4745 47.45%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8118 81.18%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6908 69.08%
Acute Oral Toxicity (c) III 0.5911 59.11%
Estrogen receptor binding + 0.8426 84.26%
Androgen receptor binding + 0.7065 70.65%
Thyroid receptor binding + 0.7040 70.40%
Glucocorticoid receptor binding + 0.8611 86.11%
Aromatase binding - 0.4910 49.10%
PPAR gamma + 0.7656 76.56%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5882 58.82%
Fish aquatic toxicity + 0.9827 98.27%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.15% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.29% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.08% 98.95%
CHEMBL4208 P20618 Proteasome component C5 91.03% 90.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.96% 80.78%
CHEMBL3194 P02766 Transthyretin 90.40% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.27% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.76% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 83.64% 91.49%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.51% 90.24%
CHEMBL2535 P11166 Glucose transporter 83.44% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.30% 97.21%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.63% 87.67%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.60% 83.65%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.83% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.18% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.10% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.78% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.75% 89.62%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.28% 98.11%
CHEMBL1255126 O15151 Protein Mdm4 80.17% 90.20%

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 101332729
LOTUS LTS0241915
wikiData Q105163323