[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,11,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
| Internal ID | d4619161-6f16-4553-8013-d276a7cd3b35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,11,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O12/c1-9-22(33)38-18-11-17(35-14(3)30)13(2)10-21-29(28(8,41-29)25(34)39-21)24(37-16(5)32)23-26(18,6)19(36-15(4)31)12-20-27(23,7)40-20/h10,17-21,23-24H,9,11-12H2,1-8H3/b13-10-/t17-,18+,19+,20+,21+,23-,24+,26+,27+,28+,29-/m1/s1 |
| InChI Key | SQOBPFDVGGDHQT-QRBIUABJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O12 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,11,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bbc32cc0-85bd-11ee-9549-b581089de4c7.jpg "2D Structure of [(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,11,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.7168 | 71.68% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6264 | 62.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9658 | 96.58% |
| P-glycoprotein inhibitior | + | 0.8725 | 87.25% |
| P-glycoprotein substrate | + | 0.5646 | 56.46% |
| CYP3A4 substrate | + | 0.6817 | 68.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.5884 | 58.84% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.7595 | 75.95% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.6782 | 67.82% |
| CYP inhibitory promiscuity | - | 0.6513 | 65.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8487 | 84.87% |
| Skin irritation | - | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9027 | 90.27% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4304 | 43.04% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.7113 | 71.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | III | 0.4356 | 43.56% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.6782 | 67.82% |
| Thyroid receptor binding | + | 0.6114 | 61.14% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.7279 | 72.79% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.7732 | 77.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 98.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.04% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.43% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.09% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.62% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.92% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.76% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.77% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
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 | 101622946 |
| LOTUS | LTS0140572 |
| wikiData | Q105258268 |