Emestrin F
| Internal ID | 54edc0c2-ecf9-4718-b868-96b613e7a19a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22N2O9S2/c1-28-25(34)27-22(31)15-12-36-8-7-18-21(15)29(27)24(33)26(28,39-40-27)11-13-3-5-16(30)19(9-13)37-20-10-14(23(32)38-18)4-6-17(20)35-2/h3-10,12,18,21-22,30-31H,11H2,1-2H3/t18-,21-,22+,26+,27+/m0/s1 |
| InChI Key | HMRONKUXQQHMSE-UXNWCUSXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H22N2O9S2 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.07667263 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| (1R,3S,9S,24R,32R)-19,32-dihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo(22.2.2.11,4.12,24.112,16.118,22.03,9)dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| RefChem:136672 |
| CHEBI:211318 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8131 | 81.31% |
| Caco-2 | - | 0.8017 | 80.17% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3817 | 38.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9574 | 95.74% |
| P-glycoprotein inhibitior | + | 0.8094 | 80.94% |
| P-glycoprotein substrate | + | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8147 | 81.47% |
| CYP3A4 inhibition | - | 0.8129 | 81.29% |
| CYP2C9 inhibition | - | 0.6066 | 60.66% |
| CYP2C19 inhibition | - | 0.6163 | 61.63% |
| CYP2D6 inhibition | - | 0.8107 | 81.07% |
| CYP1A2 inhibition | - | 0.7181 | 71.81% |
| CYP2C8 inhibition | + | 0.6981 | 69.81% |
| CYP inhibitory promiscuity | - | 0.6482 | 64.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5807 | 58.07% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5371 | 53.71% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6222 | 62.22% |
| Acute Oral Toxicity (c) | III | 0.5826 | 58.26% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.6577 | 65.77% |
| Glucocorticoid receptor binding | + | 0.8557 | 85.57% |
| Aromatase binding | - | 0.4846 | 48.46% |
| PPAR gamma | + | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.6937 | 69.37% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.16% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.71% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.66% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.70% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.26% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.81% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.02% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.19% | 92.62% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.62% | 95.78% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.00% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.78% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.46% | 97.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.41% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
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 | 139588318 |
| LOTUS | LTS0145935 |
| wikiData | Q105030653 |