Emestrin I
| Internal ID | 7cd9307d-313f-47a4-9439-0893ec7cb129 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1S,4R,7R,14S)-4-benzyl-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-dien-14-yl] 3-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30N2O7S2/c1-30-26(34)29(40-4)16-20-17-37-13-12-23(38-25(33)19-10-11-22(36-2)21(32)14-19)24(20)31(29)27(35)28(30,39-3)15-18-8-6-5-7-9-18/h5-14,17,23-24,32H,15-16H2,1-4H3/t23-,24-,28+,29+/m0/s1 |
| InChI Key | DCDQBIQRLOCMAZ-OMICENBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H30N2O7S2 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.14944365 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL3934844 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6519 | 65.19% |
| Caco-2 | - | 0.7527 | 75.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3752 | 37.52% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein substrate | + | 0.7089 | 70.89% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8041 | 80.41% |
| CYP3A4 inhibition | - | 0.8013 | 80.13% |
| CYP2C9 inhibition | - | 0.6040 | 60.40% |
| CYP2C19 inhibition | - | 0.6119 | 61.19% |
| CYP2D6 inhibition | - | 0.8376 | 83.76% |
| CYP1A2 inhibition | - | 0.7321 | 73.21% |
| CYP2C8 inhibition | + | 0.8222 | 82.22% |
| CYP inhibitory promiscuity | - | 0.5064 | 50.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5213 | 52.13% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.7668 | 76.68% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6700 | 67.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7719 | 77.19% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.8982 | 89.82% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.7403 | 74.03% |
| Glucocorticoid receptor binding | + | 0.8286 | 82.86% |
| Aromatase binding | + | 0.6008 | 60.08% |
| PPAR gamma | + | 0.6992 | 69.92% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 99.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.55% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.38% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.64% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.98% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.53% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.65% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.40% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.83% | 92.67% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.83% | 85.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.21% | 85.14% |
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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| PubChem | 132525255 |
| LOTUS | LTS0208271 |
| wikiData | Q104975216 |