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[(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulfanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-formyl-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 4d16f98b-df40-4fc3-a085-574896769b4f
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name [(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulfanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate
SMILES (Canonical) CN1C(=O)C(=O)N2C3C(C=COC=C3C(C2(C1=O)SC)O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)OC
SMILES (Isomeric) CN1C(=O)C(=O)N2[C@@H]3[C@H](C=COC=C3[C@H]([C@]2(C1=O)SC)O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)OC
InChI InChI=1S/C29H26N2O11S/c1-30-25(34)26(35)31-23-17(24(33)29(31,43-4)28(30)37)14-40-10-9-20(23)42-27(36)16-6-8-19(39-3)22(12-16)41-21-11-15(13-32)5-7-18(21)38-2/h5-14,20,23-24,33H,1-4H3/t20-,23-,24+,29+/m0/s1
InChI Key IJUUFRHGGGTUHO-HTZDSBNASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H26N2O11S
Molecular Weight 610.60 g/mol
Exact Mass 610.12573082 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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CHEBI:201159
[(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-ormyl-2-methoxyphenoxy)-4-methoxybenzoate

2D Structure

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2D Structure of [(1S,7R,8R,14S)-8-hydroxy-5-methyl-7-methylsulfanyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-(5-formyl-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 + 0.6872 68.72%
Caco-2 - 0.7827 78.27%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4288 42.88%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9608 96.08%
P-glycoprotein inhibitior + 0.8812 88.12%
P-glycoprotein substrate + 0.6297 62.97%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8246 82.46%
CYP3A4 inhibition - 0.7163 71.63%
CYP2C9 inhibition - 0.5332 53.32%
CYP2C19 inhibition - 0.5490 54.90%
CYP2D6 inhibition - 0.8347 83.47%
CYP1A2 inhibition - 0.6855 68.55%
CYP2C8 inhibition + 0.7826 78.26%
CYP inhibitory promiscuity - 0.6195 61.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4770 47.70%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3710 37.10%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5886 58.86%
Acute Oral Toxicity (c) III 0.5932 59.32%
Estrogen receptor binding + 0.8322 83.22%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding + 0.6442 64.42%
Glucocorticoid receptor binding + 0.8173 81.73%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.7010 70.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5382 53.82%
Fish aquatic toxicity + 0.9801 98.01%

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 96.94% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.85% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.48% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL4208 P20618 Proteasome component C5 92.85% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL3194 P02766 Transthyretin 89.27% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.30% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.71% 97.31%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.51% 90.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.60% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.58% 94.00%
CHEMBL2535 P11166 Glucose transporter 84.86% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.11% 99.17%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.98% 80.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.79% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%

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 101332728
LOTUS LTS0259864
wikiData Q105114154