(3-Hydroxy-8,12-dimethyl-4,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.15,8]octadecan-11-yl) acetate
| Internal ID | a34baa1d-a9d2-4741-87d4-e208e1f03f64 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3-hydroxy-8,12-dimethyl-4,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.15,8]octadecan-11-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(CCC(O2)C(=C)C(CC3CCC1(OC(=O)C3=C)C)O)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(CCC(O2)C(=C)C(CC3CCC1(OC(=O)C3=C)C)O)C |
| InChI | InChI=1S/C22H32O6/c1-13-16-6-11-22(5,28-20(13)25)19(26-15(3)23)8-10-21(4)9-7-18(27-21)14(2)17(24)12-16/h16-19,24H,1-2,6-12H2,3-5H3 |
| InChI Key | PWDPVXSFDHMCGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3-Hydroxy-8,12-dimethyl-4,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.15,8]octadecan-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3acf6b40-84b5-11ee-9f56-c54dff4004b9.jpg "2D Structure of (3-Hydroxy-8,12-dimethyl-4,15-dimethylidene-14-oxo-13,18-dioxatricyclo[10.3.2.15,8]octadecan-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.5394 | 53.94% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6251 | 62.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.8584 | 85.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.6251 | 62.51% |
| P-glycoprotein inhibitior | - | 0.5585 | 55.85% |
| P-glycoprotein substrate | - | 0.7541 | 75.41% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | - | 0.7664 | 76.64% |
| CYP2C19 inhibition | - | 0.7747 | 77.47% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | + | 0.6225 | 62.25% |
| CYP2C8 inhibition | - | 0.5609 | 56.09% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4982 | 49.82% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8628 | 86.28% |
| Skin irritation | + | 0.5879 | 58.79% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6958 | 69.58% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8150 | 81.50% |
| Acute Oral Toxicity (c) | II | 0.3350 | 33.50% |
| Estrogen receptor binding | + | 0.8464 | 84.64% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.8518 | 85.18% |
| Aromatase binding | + | 0.6503 | 65.03% |
| PPAR gamma | + | 0.5561 | 55.61% |
| Honey bee toxicity | - | 0.7510 | 75.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 97.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.16% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.87% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.25% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.20% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.42% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.52% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.70% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.97% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.53% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.41% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.06% | 96.61% |
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 | 162958341 |
| LOTUS | LTS0037242 |
| wikiData | Q105215777 |