15-Chloro-7,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,12-dione
| Internal ID | 3ee3909b-7234-4056-ad6b-a1901a4fc4d6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 15-chloro-7,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,12-dione |
| SMILES (Canonical) | CC1CCC(CCC=CC(=O)CC2=C(C(=CC(=C2C(=O)O1)OC)O)Cl)O |
| SMILES (Isomeric) | CC1CCC(CCC=CC(=O)CC2=C(C(=CC(=C2C(=O)O1)OC)O)Cl)O |
| InChI | InChI=1S/C19H23ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h4,6,10-12,21,23H,3,5,7-9H2,1-2H3 |
| InChI Key | LUNPQPBTPNQDSU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23ClO6 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.1183161 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15-Chloro-7,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0a527920-7ff3-11ee-84d6-1579456ca815.jpg "2D Structure of 15-Chloro-7,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),10,14,16-tetraene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.5588 | 55.88% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7234 | 72.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.8979 | 89.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein inhibitior | - | 0.6838 | 68.38% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.6549 | 65.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.5464 | 54.64% |
| CYP2C9 inhibition | - | 0.8449 | 84.49% |
| CYP2C19 inhibition | - | 0.8104 | 81.04% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.5756 | 57.56% |
| CYP2C8 inhibition | - | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.9129 | 91.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7648 | 76.48% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4002 | 40.02% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8142 | 81.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | II | 0.3654 | 36.54% |
| Estrogen receptor binding | + | 0.6988 | 69.88% |
| Androgen receptor binding | + | 0.6545 | 65.45% |
| Thyroid receptor binding | - | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | + | 0.8140 | 81.40% |
| Aromatase binding | + | 0.7292 | 72.92% |
| PPAR gamma | + | 0.6744 | 67.44% |
| Honey bee toxicity | - | 0.8240 | 82.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 99.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.56% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.21% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.93% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.42% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.44% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.15% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.13% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.10% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.19% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.81% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.95% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.83% | 93.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.74% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.06% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163057919 |
| LOTUS | LTS0006674 |
| wikiData | Q104171337 |