(9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-dien-3-yl) acetate
| Internal ID | c5539862-48b3-4e0f-b2d2-1df2829ffe5a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9-hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-dien-3-yl) acetate |
| SMILES (Canonical) | CC1=CC2C(CC(C3(C(O3)CCC(C=CC1)(C)O)C)OC(=O)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1=CC2C(CC(C3(C(O3)CCC(C=CC1)(C)O)C)OC(=O)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H30O6/c1-13-7-6-9-21(4,25)10-8-18-22(5,28-18)19(26-15(3)23)12-16-14(2)20(24)27-17(16)11-13/h6,9,11,16-19,25H,2,7-8,10,12H2,1,3-5H3 |
| InChI Key | KFHRWZQCLONLCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-dien-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ed109ee0-806d-11ee-85ab-f1300faa483b.jpg "2D Structure of (9-Hydroxy-4,9,13-trimethyl-18-methylidene-17-oxo-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-dien-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.6074 | 60.74% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.8174 | 81.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7342 | 73.42% |
| BSEP inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein inhibitior | + | 0.6764 | 67.64% |
| P-glycoprotein substrate | - | 0.6955 | 69.55% |
| CYP3A4 substrate | + | 0.7202 | 72.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.5582 | 55.82% |
| CYP2C9 inhibition | - | 0.7429 | 74.29% |
| CYP2C19 inhibition | - | 0.7817 | 78.17% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | + | 0.5124 | 51.24% |
| CYP2C8 inhibition | + | 0.5744 | 57.44% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8748 | 87.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4446 | 44.46% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8016 | 80.16% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5516 | 55.16% |
| Acute Oral Toxicity (c) | III | 0.3943 | 39.43% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6228 | 62.28% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6449 | 64.49% |
| Honey bee toxicity | - | 0.7368 | 73.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9624 | 96.24% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.01% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.16% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.18% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.82% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.98% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.10% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.02% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.11% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 189232 |
| LOTUS | LTS0218682 |
| wikiData | Q105140379 |