(13,15-Diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-5-yl) acetate
| Internal ID | fd1bae7c-cec4-471a-bdba-5a72bb0d0258 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (13,15-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-5-yl) acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(C=CC(=O)C3(C)OC(=O)C)(C4C(O4)C(C(=C)C2Cl)OC(=O)C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(C=CC(=O)C3(C)OC(=O)C)(C4C(O4)C(C(=C)C2Cl)OC(=O)C)C)OC(=O)C)O |
| InChI | InChI=1S/C26H31ClO11/c1-10-16(27)20-26(33,11(2)23(32)37-20)22(35-13(4)29)19-24(6,21-18(36-21)17(10)34-12(3)28)9-8-15(31)25(19,7)38-14(5)30/h8-9,11,16-22,33H,1H2,2-7H3 |
| InChI Key | XNZCQTSKFNVTNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H31ClO11 |
| Molecular Weight | 555.00 g/mol |
| Exact Mass | 554.1554895 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (13,15-Diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/87f11e20-86ec-11ee-ba86-192cca9329e6.jpg "2D Structure of (13,15-Diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-3,9-dioxatetracyclo[12.4.0.02,4.08,12]octadec-17-en-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.7412 | 74.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5935 | 59.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8042 | 80.42% |
| OATP1B3 inhibitior | + | 0.8812 | 88.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6586 | 65.86% |
| P-glycoprotein inhibitior | + | 0.7973 | 79.73% |
| P-glycoprotein substrate | + | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8976 | 89.76% |
| CYP3A4 inhibition | - | 0.6760 | 67.60% |
| CYP2C9 inhibition | - | 0.8523 | 85.23% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | + | 0.5163 | 51.63% |
| CYP inhibitory promiscuity | - | 0.8017 | 80.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8344 | 83.44% |
| Carcinogenicity (trinary) | Danger | 0.6700 | 67.00% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | - | 0.8677 | 86.77% |
| Skin irritation | - | 0.6495 | 64.95% |
| Skin corrosion | - | 0.9041 | 90.41% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4928 | 49.28% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.6684 | 66.84% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6906 | 69.06% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.7372 | 73.72% |
| Androgen receptor binding | + | 0.6883 | 68.83% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.6985 | 69.85% |
| Honey bee toxicity | - | 0.6416 | 64.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.37% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.86% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.59% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.95% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.48% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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 | 73837561 |
| LOTUS | LTS0204238 |
| wikiData | Q105337612 |