(10,15,19-Trihydroxy-6,14,18,18,22-pentamethyl-8-oxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl) acetate
| Internal ID | b061b8a0-498d-4144-a3cb-ae42f74bfba0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (10,15,19-trihydroxy-6,14,18,18,22-pentamethyl-8-oxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl) acetate |
| SMILES (Canonical) | CC1C(C2=C(C(=CC3=C2CC4C5(CCC(C(C5CC(C4(O3)C)O)(C)C)O)C)O)C(=O)O1)OC(=O)C |
| SMILES (Isomeric) | CC1C(C2=C(C(=CC3=C2CC4C5(CCC(C(C5CC(C4(O3)C)O)(C)C)O)C)O)C(=O)O1)OC(=O)C |
| InChI | InChI=1S/C27H36O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h10,12,17-20,23,29-31H,7-9,11H2,1-6H3 |
| InChI Key | GNZDUESCQVZNII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10,15,19-Trihydroxy-6,14,18,18,22-pentamethyl-8-oxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5b0559e0-8557-11ee-a440-33c45e381675.jpg "2D Structure of (10,15,19-Trihydroxy-6,14,18,18,22-pentamethyl-8-oxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9524 | 95.24% |
| Caco-2 | - | 0.6529 | 65.29% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8007 | 80.07% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | - | 0.3096 | 30.96% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.9779 | 97.79% |
| P-glycoprotein inhibitior | - | 0.4401 | 44.01% |
| P-glycoprotein substrate | - | 0.6060 | 60.60% |
| CYP3A4 substrate | + | 0.7039 | 70.39% |
| CYP2C9 substrate | - | 0.5860 | 58.60% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.8123 | 81.23% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | + | 0.5815 | 58.15% |
| CYP2C8 inhibition | + | 0.5511 | 55.11% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8896 | 88.96% |
| Skin irritation | - | 0.6794 | 67.94% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5977 | 59.77% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7286 | 72.86% |
| Acute Oral Toxicity (c) | III | 0.4373 | 43.73% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | + | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.8212 | 82.12% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.6504 | 65.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.63% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.37% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.80% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.45% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.68% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.52% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.42% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.97% | 98.75% |
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 | 162821611 |
| LOTUS | LTS0012050 |
| wikiData | Q105107100 |