Fyqcxlilpfhhcj-rkmsstjhsa-
| Internal ID | cb82fb73-d3c6-4b4a-8ea6-e38851437882 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,13Z,16S,17S)-17-ethyl-16-hydroxy-1-oxacycloheptadeca-10,13-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3/b6-4-,12-10-/t16-,17-/m0/s1 |
| InChI Key | FYQCXLILPFHHCJ-RKMSSTJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| InChI=1/C18H30O3/c1-2-17-16(19)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4,6,10,12,16-17,19H,2-3,5,7-9,11,13-15H2,1H3/b6-4-,12-10-/t16-,17-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6676 | 66.76% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6428 | 64.28% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5768 | 57.68% |
| P-glycoprotein inhibitior | - | 0.7703 | 77.03% |
| P-glycoprotein substrate | - | 0.9294 | 92.94% |
| CYP3A4 substrate | - | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9378 | 93.78% |
| CYP2C9 inhibition | - | 0.9556 | 95.56% |
| CYP2C19 inhibition | - | 0.8630 | 86.30% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.9181 | 91.81% |
| CYP2C8 inhibition | - | 0.9341 | 93.41% |
| CYP inhibitory promiscuity | - | 0.9690 | 96.90% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8815 | 88.15% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.8531 | 85.31% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | + | 0.5290 | 52.90% |
| Skin corrosion | - | 0.8536 | 85.36% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3692 | 36.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5867 | 58.67% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5751 | 57.51% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8346 | 83.46% |
| Acute Oral Toxicity (c) | III | 0.6426 | 64.26% |
| Estrogen receptor binding | + | 0.7083 | 70.83% |
| Androgen receptor binding | - | 0.8215 | 82.15% |
| Thyroid receptor binding | - | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | - | 0.6371 | 63.71% |
| Aromatase binding | - | 0.8248 | 82.48% |
| PPAR gamma | + | 0.6010 | 60.10% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6813 | 68.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.95% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.99% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.77% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.98% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
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 | 10780163 |
| LOTUS | LTS0256630 |
| wikiData | Q105004633 |