(13,16,17-Trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl) acetate
| Internal ID | 25d76d9d-434c-488a-ad9e-c10feabc5869 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | (13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3 |
| InChI Key | PNGGBDIIVKKALA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (13,16,17-Trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eda692e0-8624-11ee-bd2a-690177cec1bf.jpg "2D Structure of (13,16,17-Trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9200 | 92.00% |
| Caco-2 | - | 0.7278 | 72.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5842 | 58.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9003 | 90.03% |
| OATP1B3 inhibitior | + | 0.8827 | 88.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6529 | 65.29% |
| P-glycoprotein inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein substrate | + | 0.5279 | 52.79% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.6552 | 65.52% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.9066 | 90.66% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.7577 | 75.77% |
| CYP2C8 inhibition | - | 0.5712 | 57.12% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4785 | 47.85% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7031 | 70.31% |
| Skin corrosion | - | 0.8936 | 89.36% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4252 | 42.52% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4686 | 46.86% |
| Acute Oral Toxicity (c) | III | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.7627 | 76.27% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.7363 | 73.63% |
| Aromatase binding | + | 0.6312 | 63.12% |
| PPAR gamma | - | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.7660 | 76.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 99.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.23% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 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 | 78200709 |
| LOTUS | LTS0181717 |
| wikiData | Q105211914 |