17-[5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
| Internal ID | 8a1d7aa5-1c7c-45a2-8f95-c38549a26514 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 17-[5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55) |
| InChI Key | UYAXASMGHNZATD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H56Cl2N2O10 |
| Molecular Weight | 855.80 g/mol |
| Exact Mass | 854.3312014 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 17-[5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/455603e0-7fcd-11ee-9fdc-872ca649a4f2.jpg "2D Structure of 17-[5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | - | 0.8555 | 85.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5322 | 53.22% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.7879 | 78.79% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | + | 0.7742 | 77.42% |
| P-glycoprotein substrate | + | 0.8110 | 81.10% |
| CYP3A4 substrate | + | 0.7549 | 75.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | + | 0.5517 | 55.17% |
| CYP2C9 inhibition | - | 0.6869 | 68.69% |
| CYP2C19 inhibition | - | 0.6186 | 61.86% |
| CYP2D6 inhibition | - | 0.8527 | 85.27% |
| CYP1A2 inhibition | - | 0.6939 | 69.39% |
| CYP2C8 inhibition | + | 0.8057 | 80.57% |
| CYP inhibitory promiscuity | + | 0.5443 | 54.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Danger | 0.4496 | 44.96% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9133 | 91.33% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6614 | 66.14% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6295 | 62.95% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7176 | 71.76% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.8458 | 84.58% |
| Androgen receptor binding | + | 0.7520 | 75.20% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7331 | 73.31% |
| Aromatase binding | + | 0.6224 | 62.24% |
| PPAR gamma | + | 0.7900 | 79.00% |
| Honey bee toxicity | - | 0.6263 | 62.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.87% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.65% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.13% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.34% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.52% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.22% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.97% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.77% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.21% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.50% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.46% | 95.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.48% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.33% | 95.58% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.73% | 95.52% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.74% | 96.47% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.72% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.68% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.38% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.78% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.47% | 96.90% |
| CHEMBL275 | Q07343 | Phosphodiesterase 4B | 81.63% | 98.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.07% | 97.78% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.37% | 97.21% |
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 | 76168194 |
| LOTUS | LTS0033857 |
| wikiData | Q104199063 |