methyl 2-[(1S,2S,4S,6S,10R,12S,13S)-10-acetyloxy-1-hydroxy-4,15-dimethyl-8,14-dioxo-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate
| Internal ID | f4511698-26a4-40c1-ba43-3adc6c7d4470 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 2-[(1S,2S,4S,6S,10R,12S,13S)-10-acetyloxy-1-hydroxy-4,15-dimethyl-8,14-dioxo-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate |
| SMILES (Canonical) | CC1=CC2(C3C(O3)(CC4C=C(C(CC(C(C1=O)O2)C(=C)C(=O)OC)OC(=O)C)C(=O)O4)C)O |
| SMILES (Isomeric) | CC1=C[C@]2([C@@H]3[C@@](O3)(C[C@H]4C=C([C@@H](C[C@H]([C@@H](C1=O)O2)C(=C)C(=O)OC)OC(=O)C)C(=O)O4)C)O |
| InChI | InChI=1S/C23H26O10/c1-10-8-23(28)21-22(4,33-21)9-13-6-15(20(27)31-13)16(30-12(3)24)7-14(11(2)19(26)29-5)18(32-23)17(10)25/h6,8,13-14,16,18,21,28H,2,7,9H2,1,3-5H3/t13-,14+,16-,18+,21+,22+,23+/m1/s1 |
| InChI Key | ZBWYJRQHHPDMIG-KWMCDMAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O10 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2S,4S,6S,10R,12S,13S)-10-acetyloxy-1-hydroxy-4,15-dimethyl-8,14-dioxo-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/eb787530-8753-11ee-ad1e-cbd365264abc.jpg "2D Structure of methyl 2-[(1S,2S,4S,6S,10R,12S,13S)-10-acetyloxy-1-hydroxy-4,15-dimethyl-8,14-dioxo-3,7,17-trioxatetracyclo[11.3.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9430 | 94.30% |
| Caco-2 | - | 0.5909 | 59.09% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6695 | 66.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5996 | 59.96% |
| P-glycoprotein inhibitior | + | 0.7319 | 73.19% |
| P-glycoprotein substrate | + | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8906 | 89.06% |
| CYP3A4 inhibition | + | 0.6270 | 62.70% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.7655 | 76.55% |
| CYP2C8 inhibition | + | 0.5138 | 51.38% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.8938 | 89.38% |
| Skin irritation | - | 0.6365 | 63.65% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5918 | 59.18% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.7537 | 75.37% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7726 | 77.26% |
| Acute Oral Toxicity (c) | III | 0.3325 | 33.25% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | + | 0.7627 | 76.27% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.7138 | 71.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8843 | 88.43% |
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 | 97.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.79% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.85% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.13% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101860809 |
| LOTUS | LTS0152855 |
| wikiData | Q105370888 |