15-Chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione
| Internal ID | 1db90d01-5c50-4825-92c4-cf17ef896c64 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione |
| SMILES (Canonical) | CC1CC(C(C=CC=CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O |
| SMILES (Isomeric) | CC1CC(C(C=CC=CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O |
| InChI | InChI=1S/C18H19ClO7/c1-9-6-13(22)12(21)5-3-2-4-10(20)7-11-16(18(25)26-9)14(23)8-15(24)17(11)19/h2-5,8-9,12-13,21-24H,6-7H2,1H3 |
| InChI Key | CLGQXJMBZGYSJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19ClO7 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 15-Chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bf901830-8537-11ee-a703-f17693986f1a.jpg "2D Structure of 15-Chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8996 | 89.96% |
| Caco-2 | - | 0.6868 | 68.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4542 | 45.42% |
| OATP2B1 inhibitior | - | 0.5831 | 58.31% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6443 | 64.43% |
| P-glycoprotein inhibitior | - | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.7172 | 71.72% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.7502 | 75.02% |
| CYP2C9 inhibition | - | 0.8649 | 86.49% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | - | 0.7415 | 74.15% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7992 | 79.92% |
| Carcinogenicity (trinary) | Danger | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6113 | 61.13% |
| Skin corrosion | - | 0.8775 | 87.75% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6641 | 66.41% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | + | 0.6995 | 69.95% |
| skin sensitisation | - | 0.6566 | 65.66% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5583 | 55.83% |
| Acute Oral Toxicity (c) | III | 0.3368 | 33.68% |
| Estrogen receptor binding | + | 0.7268 | 72.68% |
| Androgen receptor binding | + | 0.6507 | 65.07% |
| Thyroid receptor binding | - | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7781 | 77.81% |
| Aromatase binding | + | 0.5760 | 57.60% |
| PPAR gamma | + | 0.6447 | 64.47% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.68% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.30% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.87% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.04% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.24% | 96.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.33% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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 | 74146153 |
| LOTUS | LTS0179752 |
| wikiData | Q103817839 |