(2-Acetyloxy-7-chloro-12,16-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-13-yl) acetate
| Internal ID | 4a68c1d6-b09d-474d-891c-31e065222fd1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2-acetyloxy-7-chloro-12,16-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-13-yl) acetate |
| SMILES (Canonical) | CC1C2C(C3(C(C(=O)OC3C(C(=C)C4C(O4)C(C2(C5C(C1O)O5)C)OC(=O)C)Cl)C)O)OC(=O)C |
| SMILES (Isomeric) | CC1C2C(C3(C(C(=O)OC3C(C(=C)C4C(O4)C(C2(C5C(C1O)O5)C)OC(=O)C)Cl)C)O)OC(=O)C |
| InChI | InChI=1S/C24H31ClO10/c1-7-12-18(31-10(4)26)24(30)9(3)22(29)35-19(24)13(25)8(2)15-17(33-15)21(32-11(5)27)23(12,6)20-16(34-20)14(7)28/h7,9,12-21,28,30H,2H2,1,3-6H3 |
| InChI Key | NNKPWYPLENHDSC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H31ClO10 |
| Molecular Weight | 514.90 g/mol |
| Exact Mass | 514.1605749 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2-Acetyloxy-7-chloro-12,16-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/30ec8200-8557-11ee-8d72-cd70638c4a54.jpg "2D Structure of (2-Acetyloxy-7-chloro-12,16-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | - | 0.7241 | 72.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.8848 | 88.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6358 | 63.58% |
| P-glycoprotein inhibitior | + | 0.5828 | 58.28% |
| P-glycoprotein substrate | - | 0.6055 | 60.55% |
| CYP3A4 substrate | + | 0.7128 | 71.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.8378 | 83.78% |
| CYP2C19 inhibition | - | 0.7282 | 72.82% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8557 | 85.57% |
| CYP2C8 inhibition | - | 0.5792 | 57.92% |
| CYP inhibitory promiscuity | - | 0.7740 | 77.40% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8344 | 83.44% |
| Carcinogenicity (trinary) | Danger | 0.6291 | 62.91% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.8775 | 87.75% |
| Skin irritation | - | 0.6533 | 65.33% |
| Skin corrosion | - | 0.9029 | 90.29% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6004 | 60.04% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.7120 | 71.20% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8341 | 83.41% |
| Acute Oral Toxicity (c) | III | 0.4591 | 45.91% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.5681 | 56.81% |
| Aromatase binding | + | 0.6019 | 60.19% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.5546 | 55.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5253 | 52.53% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 96.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.87% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.92% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.61% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14060351 |
| LOTUS | LTS0171085 |
| wikiData | Q105182194 |