Secoemestrin D
| Internal ID | 572ca816-cf21-4eb4-9cb4-1b4ffd55872c |
| 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-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl] 3-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1 |
| InChI Key | ONXASDRNDFVLMR-DOQQYFFYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H24N2O8S4 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.04155042 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3092735 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6676 | 66.76% |
| Caco-2 | - | 0.8315 | 83.15% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3923 | 39.23% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8213 | 82.13% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9786 | 97.86% |
| P-glycoprotein inhibitior | + | 0.8301 | 83.01% |
| P-glycoprotein substrate | + | 0.7327 | 73.27% |
| CYP3A4 substrate | + | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 0.8023 | 80.23% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.7612 | 76.12% |
| CYP2C9 inhibition | - | 0.6035 | 60.35% |
| CYP2C19 inhibition | - | 0.6195 | 61.95% |
| CYP2D6 inhibition | - | 0.8177 | 81.77% |
| CYP1A2 inhibition | - | 0.7207 | 72.07% |
| CYP2C8 inhibition | + | 0.7944 | 79.44% |
| CYP inhibitory promiscuity | - | 0.5634 | 56.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5695 | 56.95% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9347 | 93.47% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4136 | 41.36% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.9143 | 91.43% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | + | 0.6812 | 68.12% |
| Glucocorticoid receptor binding | + | 0.8311 | 83.11% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | + | 0.7447 | 74.47% |
| Honey bee toxicity | - | 0.7300 | 73.00% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 97.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.21% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.80% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.26% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.87% | 99.17% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.98% | 95.53% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.53% | 96.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.37% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.73% | 93.99% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.08% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.94% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.43% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.31% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.68% | 96.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.46% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.29% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.89% | 89.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.99% | 90.24% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 80.93% | 93.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.53% | 85.83% |
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 | 73603999 |
| LOTUS | LTS0115750 |
| wikiData | Q77377566 |