[(1R,2S,3R,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] hexanoate
| Internal ID | 57a301fb-8e7a-4262-99e1-1c798bff6bc4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,3R,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H41ClO11/c1-8-9-10-11-17(34)39-20-12(2)18-24(37-15(5)32)30(36)14(4)28(35)42-25(30)19(31)13(3)21-22(40-21)26(38-16(6)33)29(18,7)27-23(20)41-27/h12,14,18-27,36H,3,8-11H2,1-2,4-7H3/t12-,14+,18-,19+,20+,21-,22-,23+,24-,25+,26-,27+,29+,30-/m1/s1 |
| InChI Key | CUHLXAPALODJHT-HJVYTSJXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H41ClO11 |
| Molecular Weight | 613.10 g/mol |
| Exact Mass | 612.2337398 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/be2cd520-85a5-11ee-83a0-d5486df9f3fb.jpg "2D Structure of [(1R,2S,3R,5R,7S,8R,11R,12R,13R,14S,15R,16S,17S,19R)-2,13-diacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl] hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.7953 | 79.53% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7623 | 76.23% |
| OATP1B3 inhibitior | + | 0.8685 | 86.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7034 | 70.34% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | + | 0.6292 | 62.92% |
| CYP3A4 substrate | + | 0.7108 | 71.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6112 | 61.12% |
| CYP2C9 inhibition | - | 0.6943 | 69.43% |
| CYP2C19 inhibition | - | 0.7539 | 75.39% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.6828 | 68.28% |
| CYP2C8 inhibition | + | 0.5689 | 56.89% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8401 | 84.01% |
| Carcinogenicity (trinary) | Danger | 0.4360 | 43.60% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.5930 | 59.30% |
| Skin corrosion | - | 0.8671 | 86.71% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6398 | 63.98% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.7878 | 78.78% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.5164 | 51.64% |
| Estrogen receptor binding | + | 0.7244 | 72.44% |
| Androgen receptor binding | + | 0.6660 | 66.60% |
| Thyroid receptor binding | - | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.6746 | 67.46% |
| PPAR gamma | + | 0.6734 | 67.34% |
| Honey bee toxicity | - | 0.6972 | 69.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6353 | 63.53% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.45% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.29% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.94% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.79% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.18% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.53% | 97.63% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.16% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.70% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.07% | 91.19% |
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 | 101117918 |
| LOTUS | LTS0147533 |
| wikiData | Q104970264 |