[(1S,2S,3R,5R,8S,9Z,11R,13S,14S,15S,17S,19R)-13,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
| Internal ID | 0fa934dc-dbce-4811-8219-7bba5e60884b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,5R,8S,9Z,11R,13S,14S,15S,17S,19R)-13,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C5(C(O5)CC(C4(C(CC1OC(=O)C)OC(=O)C)C)OC(=O)C)C)O)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]3([C@H]([C@H]4[C@@]5([C@@H](O5)C[C@@H]([C@@]4([C@H](C[C@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C)O)[C@@](O3)(C(=O)O2)C |
| InChI | InChI=1S/C26H34O11/c1-11-8-19-26(25(7,37-26)22(31)35-19)21(30)20-23(5,16(33-13(3)28)9-15(11)32-12(2)27)17(34-14(4)29)10-18-24(20,6)36-18/h8,15-21,30H,9-10H2,1-7H3/b11-8-/t15-,16+,17+,18+,19+,20-,21+,23+,24+,25+,26+/m1/s1 |
| InChI Key | FDGGBCRMVGGEKZ-ISUPYZAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O11 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5R,8S,9Z,11R,13S,14S,15S,17S,19R)-13,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8f11730-8695-11ee-9229-2527f7a16542.jpg "2D Structure of [(1S,2S,3R,5R,8S,9Z,11R,13S,14S,15S,17S,19R)-13,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.6847 | 68.47% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6998 | 69.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.8529 | 85.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8790 | 87.90% |
| P-glycoprotein inhibitior | + | 0.7311 | 73.11% |
| P-glycoprotein substrate | - | 0.5735 | 57.35% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6716 | 67.16% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.8860 | 88.60% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.8569 | 85.69% |
| CYP2C8 inhibition | + | 0.5092 | 50.92% |
| CYP inhibitory promiscuity | - | 0.9087 | 90.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5134 | 51.34% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8816 | 88.16% |
| Skin irritation | - | 0.6036 | 60.36% |
| Skin corrosion | - | 0.8965 | 89.65% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6106 | 61.06% |
| skin sensitisation | - | 0.7362 | 73.62% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | I | 0.3132 | 31.32% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | + | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.7283 | 72.83% |
| PPAR gamma | + | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.7440 | 74.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9566 | 95.66% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.65% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.27% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.60% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.48% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.54% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.96% | 92.94% |
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 | 21610126 |
| LOTUS | LTS0202830 |
| wikiData | Q104993565 |