[(1R,2S,3R,8S,14R,15S)-2-acetyloxy-8-hydroxy-1,5,14-trimethyl-10-methylidene-6,11-dioxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-4-en-3-yl] acetate
| Internal ID | 9611a2b6-1279-4b00-a00d-4801da847758 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,8S,14R,15S)-2-acetyloxy-8-hydroxy-1,5,14-trimethyl-10-methylidene-6,11-dioxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-4-en-3-yl] acetate |
| SMILES (Canonical) | CC1CCC(=O)C(=C)CC2(C(=C(C(=O)O2)C)C(C(C3(CCC1O3)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1CCC(=O)C(=C)C[C@]2(C(=C(C(=O)O2)C)[C@H]([C@@H]([C@]3(CC[C@@H]1O3)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C24H32O9/c1-12-7-8-17(27)13(2)11-24(29)19(14(3)22(28)33-24)20(30-15(4)25)21(31-16(5)26)23(6)10-9-18(12)32-23/h12,18,20-21,29H,2,7-11H2,1,3-6H3/t12-,18+,20-,21+,23-,24+/m1/s1 |
| InChI Key | SRKPHIQXGQJUBL-QXMBJYCDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,8S,14R,15S)-2-acetyloxy-8-hydroxy-1,5,14-trimethyl-10-methylidene-6,11-dioxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-4-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/063f70d0-8568-11ee-81bf-77128c48dd8d.jpg "2D Structure of [(1R,2S,3R,8S,14R,15S)-2-acetyloxy-8-hydroxy-1,5,14-trimethyl-10-methylidene-6,11-dioxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-4-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.5799 | 57.99% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7050 | 70.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.8210 | 82.10% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.7732 | 77.32% |
| P-glycoprotein inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein substrate | - | 0.6574 | 65.74% |
| CYP3A4 substrate | + | 0.6936 | 69.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.5707 | 57.07% |
| CYP2C9 inhibition | - | 0.8235 | 82.35% |
| CYP2C19 inhibition | - | 0.8937 | 89.37% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | + | 0.5147 | 51.47% |
| CYP2C8 inhibition | + | 0.5968 | 59.68% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4472 | 44.72% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.8620 | 86.20% |
| Skin irritation | + | 0.6214 | 62.14% |
| Skin corrosion | - | 0.8891 | 88.91% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6544 | 65.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6742 | 67.42% |
| Acute Oral Toxicity (c) | III | 0.4069 | 40.69% |
| Estrogen receptor binding | + | 0.7498 | 74.98% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.8095 | 80.95% |
| Aromatase binding | + | 0.6026 | 60.26% |
| PPAR gamma | + | 0.7383 | 73.83% |
| Honey bee toxicity | - | 0.6913 | 69.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.11% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.66% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.85% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.46% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.33% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.36% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.28% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.11% | 82.69% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.82% | 95.71% |
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 | 101138867 |
| LOTUS | LTS0025854 |
| wikiData | Q105259249 |