[(1S,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-2,7-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] butanoate
| Internal ID | 1614c65f-55b9-4a21-9342-2955c017da1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-2,7-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O10/c1-8-9-22(32)36-19-11-10-14(2)12-21-28(27(7,38-28)25(33)37-21)24(35-17(5)30)23-15(3)18(31)13-20(26(19,23)6)34-16(4)29/h12,15,18-21,23-24,31H,8-11,13H2,1-7H3/b14-12-/t15-,18+,19+,20-,21-,23+,24+,26-,27-,28-/m0/s1 |
| InChI Key | SBANKDXAJSDLPZ-RWLPQIAVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O10 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-2,7-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/86253050-860a-11ee-8192-3dd6794cf2ff.jpg "2D Structure of [(1S,2R,3S,4R,5R,7S,8S,9R,12Z,14S,17R)-2,7-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | - | 0.6949 | 69.49% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6782 | 67.82% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8135 | 81.35% |
| OATP1B3 inhibitior | + | 0.8948 | 89.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | + | 0.8309 | 83.09% |
| P-glycoprotein substrate | + | 0.5374 | 53.74% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.6201 | 62.01% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8544 | 85.44% |
| CYP2C8 inhibition | + | 0.5096 | 50.96% |
| CYP inhibitory promiscuity | - | 0.8924 | 89.24% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5036 | 50.36% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | + | 0.5555 | 55.55% |
| Skin corrosion | - | 0.8779 | 87.79% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4830 | 48.30% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.8115 | 81.15% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6971 | 69.71% |
| Acute Oral Toxicity (c) | I | 0.3820 | 38.20% |
| Estrogen receptor binding | + | 0.8262 | 82.62% |
| Androgen receptor binding | + | 0.6696 | 66.96% |
| Thyroid receptor binding | - | 0.4876 | 48.76% |
| Glucocorticoid receptor binding | + | 0.7970 | 79.70% |
| Aromatase binding | + | 0.7845 | 78.45% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.60% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.10% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.40% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.73% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.34% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.08% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.04% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.99% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.62% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.59% | 89.63% |
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 | 101602722 |
| LOTUS | LTS0022638 |
| wikiData | Q105249285 |