13-Hydroxy-8,14,18-trimethyl-2,15-dioxatetracyclo[12.2.2.01,12.04,11]octadecane-3,5,9,16-tetrone
| Internal ID | c7830b6b-3479-4235-9e06-d4aacae9c607 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 13-hydroxy-8,14,18-trimethyl-2,15-dioxatetracyclo[12.2.2.01,12.04,11]octadecane-3,5,9,16-tetrone |
| SMILES (Canonical) | CC1CCC(=O)C2C(CC1=O)C3C(C4(C(CC3(C(=O)O4)OC2=O)C)C)O |
| SMILES (Isomeric) | CC1CCC(=O)C2C(CC1=O)C3C(C4(C(CC3(C(=O)O4)OC2=O)C)C)O |
| InChI | InChI=1S/C19H24O7/c1-8-4-5-11(20)13-10(6-12(8)21)14-15(22)18(3)9(2)7-19(14,17(24)26-18)25-16(13)23/h8-10,13-15,22H,4-7H2,1-3H3 |
| InChI Key | SSTZMQDHQKBAOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-8,14,18-trimethyl-2,15-dioxatetracyclo[12.2.2.01,12.04,11]octadecane-3,5,9,16-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/13-hydroxy-81418-trimethyl-215-dioxatetracyclo122201120411octadecane-35916-tetrone.jpg "2D Structure of 13-Hydroxy-8,14,18-trimethyl-2,15-dioxatetracyclo[12.2.2.01,12.04,11]octadecane-3,5,9,16-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8688 | 86.88% |
| Caco-2 | - | 0.5389 | 53.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7719 | 77.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8708 | 87.08% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7993 | 79.93% |
| P-glycoprotein inhibitior | - | 0.6557 | 65.57% |
| P-glycoprotein substrate | - | 0.6303 | 63.03% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8237 | 82.37% |
| CYP3A4 inhibition | - | 0.8939 | 89.39% |
| CYP2C9 inhibition | - | 0.9767 | 97.67% |
| CYP2C19 inhibition | - | 0.9735 | 97.35% |
| CYP2D6 inhibition | - | 0.9726 | 97.26% |
| CYP1A2 inhibition | - | 0.6975 | 69.75% |
| CYP2C8 inhibition | - | 0.7171 | 71.71% |
| CYP inhibitory promiscuity | - | 0.9934 | 99.34% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6606 | 66.06% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9430 | 94.30% |
| Skin irritation | - | 0.5307 | 53.07% |
| Skin corrosion | - | 0.8220 | 82.20% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7453 | 74.53% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7563 | 75.63% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8339 | 83.39% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.7751 | 77.51% |
| Androgen receptor binding | + | 0.7506 | 75.06% |
| Thyroid receptor binding | + | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.8176 | 81.76% |
| Aromatase binding | - | 0.6038 | 60.38% |
| PPAR gamma | - | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9166 | 91.66% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.39% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.34% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.51% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.21% | 97.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.76% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162843581 |
| LOTUS | LTS0247859 |
| wikiData | Q104197616 |