17-[5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,18-dimethyl-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 | 5cbbe313-3067-4491-8ba2-209be6abb05c |
| 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-6,18-dimethyl-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/C44H54Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h8,10-11,14-15,17-18,21-26,28,30,32,34,36,47,49-50H,6-7,9,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54) |
| InChI Key | LEJAZORDQAFJNR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H54Cl2N2O10 |
| Molecular Weight | 841.80 g/mol |
| Exact Mass | 840.3155513 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.58 |
| 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-6,18-dimethyl-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/2023/11/3cf44480-8610-11ee-b811-91e4d8564ca6.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-6,18-dimethyl-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 | - | 0.8540 | 85.40% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5322 | 53.22% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7833 | 78.33% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.8272 | 82.72% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | + | 0.7737 | 77.37% |
| P-glycoprotein substrate | + | 0.8091 | 80.91% |
| CYP3A4 substrate | + | 0.7514 | 75.14% |
| 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 | + | 0.8056 | 80.56% |
| 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 | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7225 | 72.25% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6528 | 65.28% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6670 | 66.70% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7046 | 70.46% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.5796 | 57.96% |
| Glucocorticoid receptor binding | + | 0.7225 | 72.25% |
| Aromatase binding | + | 0.6106 | 61.06% |
| PPAR gamma | + | 0.7771 | 77.71% |
| Honey bee toxicity | - | 0.6293 | 62.93% |
| 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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.86% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.17% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.18% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.80% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.01% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.55% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.92% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.86% | 95.58% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.93% | 95.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.80% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.58% | 96.61% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.53% | 95.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.19% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.74% | 88.84% |
| CHEMBL275 | Q07343 | Phosphodiesterase 4B | 83.64% | 98.18% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.32% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.14% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.89% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.15% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.10% | 97.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.79% | 97.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.33% | 96.90% |
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 | 76178599 |
| LOTUS | LTS0205317 |
| wikiData | Q104170871 |