[(1S,2R,3S,4R,7S,8S,10E,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
| Internal ID | e15b2eaf-4e01-436e-926c-bdca14123406 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,7S,8S,10E,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C=CC(=O)C3(C)O)(C(C=CC(=C)C2Cl)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@H]2[C@]1([C@@H]([C@@H]3[C@](C=CC(=O)[C@@]3(C)O)([C@H](/C=C/C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C24H29ClO9/c1-11-7-8-16(32-13(3)26)22(5)10-9-15(28)23(6,30)18(22)20(33-14(4)27)24(31)12(2)21(29)34-19(24)17(11)25/h7-10,12,16-20,30-31H,1H2,2-6H3/b8-7+/t12-,16-,17-,18+,19+,20+,22+,23+,24+/m0/s1 |
| InChI Key | STNIKXNUVOXCEH-JDOUTNFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29ClO9 |
| Molecular Weight | 496.90 g/mol |
| Exact Mass | 496.1500102 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,7S,8S,10E,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/471f5e00-8534-11ee-b75c-5714537ff8cb.jpg "2D Structure of [(1S,2R,3S,4R,7S,8S,10E,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.7070 | 70.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6159 | 61.59% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8001 | 80.01% |
| OATP1B3 inhibitior | + | 0.8650 | 86.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein inhibitior | + | 0.6454 | 64.54% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9047 | 90.47% |
| CYP3A4 inhibition | - | 0.7919 | 79.19% |
| CYP2C9 inhibition | - | 0.8747 | 87.47% |
| CYP2C19 inhibition | - | 0.8157 | 81.57% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | + | 0.4492 | 44.92% |
| CYP inhibitory promiscuity | - | 0.7339 | 73.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8444 | 84.44% |
| Carcinogenicity (trinary) | Danger | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | - | 0.8937 | 89.37% |
| Skin irritation | - | 0.6106 | 61.06% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4279 | 42.79% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.6861 | 68.61% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7060 | 70.60% |
| Acute Oral Toxicity (c) | III | 0.5228 | 52.28% |
| Estrogen receptor binding | + | 0.6919 | 69.19% |
| Androgen receptor binding | + | 0.6531 | 65.31% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.5676 | 56.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 94.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.93% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.45% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.66% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918914 |
| LOTUS | LTS0068725 |
| wikiData | Q105260429 |