(9,13-Dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl)methyl acetate
| Internal ID | 883fe35f-216c-4376-a177-8e62165375c3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9,13-dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-14-7-5-8-15(2)11-19-18(16(3)21(24)26-19)12-20-22(27-20,10-6-9-14)13-25-17(4)23/h8-9,18-20H,3,5-7,10-13H2,1-2,4H3 |
| InChI Key | FZPXORVKUGLVCP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9,13-Dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aa1fc260-85b0-11ee-9968-1bad8fcd1a3e.jpg "2D Structure of (9,13-Dimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-5-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.5838 | 58.38% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8332 | 83.32% |
| P-glycoprotein inhibitior | + | 0.6167 | 61.67% |
| P-glycoprotein substrate | - | 0.7489 | 74.89% |
| CYP3A4 substrate | + | 0.6437 | 64.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.7290 | 72.90% |
| CYP2C9 inhibition | - | 0.7917 | 79.17% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.5532 | 55.32% |
| CYP2C8 inhibition | + | 0.6306 | 63.06% |
| CYP inhibitory promiscuity | - | 0.9014 | 90.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.7601 | 76.01% |
| Skin irritation | - | 0.5276 | 52.76% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.6308 | 63.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6882 | 68.82% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.5673 | 56.73% |
| Estrogen receptor binding | + | 0.7858 | 78.58% |
| Androgen receptor binding | + | 0.6132 | 61.32% |
| Thyroid receptor binding | + | 0.5865 | 58.65% |
| Glucocorticoid receptor binding | + | 0.8649 | 86.49% |
| Aromatase binding | + | 0.5958 | 59.58% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.7292 | 72.92% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.94% | 91.49% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.68% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.50% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.96% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.07% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.91% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 325633 |
| LOTUS | LTS0028074 |
| wikiData | Q105005111 |