Emestrin J
| Internal ID | c9c51f25-c76d-464d-a3f6-9b23097ed114 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1R,8S,9S,12R)-12-benzyl-16-methyl-11,15-dioxo-5-oxa-13,14-dithia-10,16-diazatetracyclo[10.2.2.01,10.03,9]hexadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H24N2O7S2/c1-28-24(32)27-14-18-15-35-11-10-21(36-23(31)17-8-9-20(34-2)19(30)12-17)22(18)29(27)25(33)26(28,37-38-27)13-16-6-4-3-5-7-16/h3-12,15,21-22,30H,13-14H2,1-2H3/t21-,22-,26+,27+/m0/s1 |
| InChI Key | BLIVHWUOHVIKNC-DOQQYFFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H24N2O7S2 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.10249346 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL3973342 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7583 | 75.83% |
| Caco-2 | - | 0.7668 | 76.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3970 | 39.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein substrate | + | 0.6287 | 62.87% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 0.8023 | 80.23% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.8102 | 81.02% |
| CYP2C9 inhibition | - | 0.5677 | 56.77% |
| CYP2C19 inhibition | - | 0.5757 | 57.57% |
| CYP2D6 inhibition | - | 0.8094 | 80.94% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | + | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.5140 | 51.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5686 | 56.86% |
| Acute Oral Toxicity (c) | III | 0.5777 | 57.77% |
| Estrogen receptor binding | + | 0.9014 | 90.14% |
| Androgen receptor binding | + | 0.7754 | 77.54% |
| Thyroid receptor binding | + | 0.7277 | 72.77% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.5661 | 56.61% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.43% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.53% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.49% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.46% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.98% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.68% | 92.62% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.40% | 85.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.50% | 91.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.18% | 93.04% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.14% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.78% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.64% | 95.50% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 82.60% | 87.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.03% | 85.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.39% | 95.53% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.02% | 90.20% |
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.
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| There are no matching plants. |
| PubChem | 132525256 |
| LOTUS | LTS0227504 |
| wikiData | Q104938037 |