16-Acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
| Internal ID | 9b5ddc3d-9c37-4ecd-ab04-5f21ba1e8e91 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | 16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3 |
| InChI Key | CFKGOPCMHMUILV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16-Acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/dac03fa0-85e0-11ee-8ea9-29c04e55bbb4.jpg "2D Structure of 16-Acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7575 | 75.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7718 | 77.18% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8080 | 80.80% |
| P-glycoprotein inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein substrate | - | 0.6086 | 60.86% |
| CYP3A4 substrate | + | 0.6810 | 68.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.8082 | 80.82% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.9189 | 91.89% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.5953 | 59.53% |
| CYP2C8 inhibition | + | 0.5245 | 52.45% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | + | 0.6777 | 67.77% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7440 | 74.40% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6705 | 67.05% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6653 | 66.53% |
| Acute Oral Toxicity (c) | III | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | + | 0.6608 | 66.08% |
| PPAR gamma | + | 0.5357 | 53.57% |
| Honey bee toxicity | - | 0.8532 | 85.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6224 | 62.24% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.66% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.58% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.60% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.01% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.17% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.97% | 91.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.94% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.24% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162883242 |
| LOTUS | LTS0139791 |
| wikiData | Q103817688 |