(15,17-Diacetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3-oxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-14-yl) acetate
| Internal ID | 8123092a-f5ed-4307-afdd-b3c913fb8981 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (15,17-diacetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3-oxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-14-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33ClO10/c1-11-10-16(31)20-24(6)9-8-17(33-13(3)28)25(7,36-15(5)30)19(24)22(34-14(4)29)26(37-20)12(2)23(32)35-21(26)18(11)27/h8-9,12,16-22,31H,1,10H2,2-7H3 |
| InChI Key | KXNLSRXVKAYMIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33ClO10 |
| Molecular Weight | 541.00 g/mol |
| Exact Mass | 540.1762249 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (15,17-Diacetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3-oxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-14-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5e32ace0-7eec-11ee-9b7b-119b7fb06e7c.jpg "2D Structure of (15,17-Diacetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3-oxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-14-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7430 | 74.30% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5582 | 55.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7974 | 79.74% |
| OATP1B3 inhibitior | + | 0.8307 | 83.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8421 | 84.21% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | + | 0.5251 | 52.51% |
| CYP3A4 substrate | + | 0.7141 | 71.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | + | 0.5648 | 56.48% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.8405 | 84.05% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8831 | 88.31% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8242 | 82.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8657 | 86.57% |
| Carcinogenicity (trinary) | Danger | 0.6777 | 67.77% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.8805 | 88.05% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3875 | 38.75% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6057 | 60.57% |
| skin sensitisation | - | 0.7220 | 72.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7273 | 72.73% |
| Acute Oral Toxicity (c) | III | 0.4975 | 49.75% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.7055 | 70.55% |
| Thyroid receptor binding | + | 0.6225 | 62.25% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.6693 | 66.93% |
| PPAR gamma | + | 0.7084 | 70.84% |
| Honey bee toxicity | - | 0.5988 | 59.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9629 | 96.29% |
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 | 97.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.47% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.80% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.76% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.24% | 97.79% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.04% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.77% | 97.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.37% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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 | 73820335 |
| LOTUS | LTS0044728 |
| wikiData | Q105147416 |