(2-Acetyloxy-8-chloro-3-hydroxy-16-methoxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl) acetate
| Internal ID | c2137b35-3a1c-4e0e-b660-05797a2a94a7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (2-acetyloxy-8-chloro-3-hydroxy-16-methoxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31ClO9/c1-10-16(26)20-25(31,11(2)22(30)35-20)21(34-13(4)28)18-23(5)14(17(10)33-12(3)27)8-9-15(23)19(29)24(18,6)32-7/h8-9,11,14-18,20-21,31H,1H2,2-7H3 |
| InChI Key | CQNFVFYPBRSZQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31ClO9 |
| Molecular Weight | 511.00 g/mol |
| Exact Mass | 510.1656603 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2-Acetyloxy-8-chloro-3-hydroxy-16-methoxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f9d13040-8706-11ee-b581-61676a5b4b44.jpg "2D Structure of (2-Acetyloxy-8-chloro-3-hydroxy-16-methoxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatetracyclo[9.5.1.03,7.014,17]heptadec-12-en-10-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.7057 | 70.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5364 | 53.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8054 | 80.54% |
| OATP1B3 inhibitior | + | 0.8819 | 88.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4909 | 49.09% |
| P-glycoprotein inhibitior | + | 0.7028 | 70.28% |
| P-glycoprotein substrate | - | 0.5134 | 51.34% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.7153 | 71.53% |
| CYP2C9 inhibition | - | 0.8965 | 89.65% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8408 | 84.08% |
| CYP2C8 inhibition | + | 0.5224 | 52.24% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8044 | 80.44% |
| Carcinogenicity (trinary) | Danger | 0.7044 | 70.44% |
| Eye corrosion | - | 0.9560 | 95.60% |
| Eye irritation | - | 0.8833 | 88.33% |
| Skin irritation | - | 0.6781 | 67.81% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4486 | 44.86% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7087 | 70.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.4984 | 49.84% |
| Estrogen receptor binding | + | 0.7016 | 70.16% |
| Androgen receptor binding | + | 0.6989 | 69.89% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.6175 | 61.75% |
| Aromatase binding | + | 0.5586 | 55.86% |
| PPAR gamma | + | 0.6146 | 61.46% |
| Honey bee toxicity | - | 0.5132 | 51.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 95.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.69% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.07% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.14% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
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 | 73837562 |
| LOTUS | LTS0198016 |
| wikiData | Q104968145 |