Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.14,7.19,12.01,15]icosane-5-carboxylate
| Internal ID | 458c5327-85e9-497f-81d6-d2883a235ed2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.14,7.19,12.01,15]icosane-5-carboxylate |
| SMILES (Canonical) | CC12CC3C4C(O4)(C(CC5CC(CC(O1)C(=O)C2)(OC5(CCl)C(=O)OC)O)O)C(=O)O3 |
| SMILES (Isomeric) | CC12CC3C4C(O4)(C(CC5CC(CC(O1)C(=O)C2)(OC5(CCl)C(=O)OC)O)O)C(=O)O3 |
| InChI | InChI=1S/C20H25ClO10/c1-17-5-10(22)11(29-17)7-18(26)4-9(19(8-21,31-18)15(24)27-2)3-13(23)20-14(30-20)12(6-17)28-16(20)25/h9,11-14,23,26H,3-8H2,1-2H3 |
| InChI Key | YKWUYIMJNDVFPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25ClO10 |
| Molecular Weight | 460.90 g/mol |
| Exact Mass | 460.1136247 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.14,7.19,12.01,15]icosane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7a31dc00-855e-11ee-88e0-d5a2ddcb4c96.jpg "2D Structure of Methyl 5-(chloromethyl)-2,7-dihydroxy-12-methyl-10,17-dioxo-6,16,18,19-tetraoxapentacyclo[12.2.2.14,7.19,12.01,15]icosane-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.7184 | 71.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6794 | 67.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9096 | 90.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4667 | 46.67% |
| P-glycoprotein inhibitior | - | 0.6090 | 60.90% |
| P-glycoprotein substrate | + | 0.6186 | 61.86% |
| CYP3A4 substrate | + | 0.7189 | 71.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6371 | 63.71% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8198 | 81.98% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8262 | 82.62% |
| Carcinogenicity (trinary) | Non-required | 0.4932 | 49.32% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5359 | 53.59% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7991 | 79.91% |
| Acute Oral Toxicity (c) | III | 0.4250 | 42.50% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.8409 | 84.09% |
| Aromatase binding | + | 0.8003 | 80.03% |
| PPAR gamma | + | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.7350 | 73.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7351 | 73.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.58% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.86% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.39% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.92% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.51% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.36% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.30% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.77% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.28% | 97.25% |
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 | 73838089 |
| LOTUS | LTS0268677 |
| wikiData | Q105349944 |