[(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R)-2,12,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-15-yl] 2-methylpropanoate
| Internal ID | e607549f-9b5b-4f09-8f50-d7c5015df30e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R)-2,12,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-15-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O11/c1-14(2)27(34)40-21-13-16(4)24-26(39-20(8)33)30(36)17(5)28(35)41-23(30)12-15(3)10-11-22(37-18(6)31)29(24,9)25(21)38-19(7)32/h12,14,17,21-26,36H,4,10-11,13H2,1-3,5-9H3/b15-12-/t17-,21-,22-,23-,24+,25-,26-,29+,30-/m1/s1 |
| InChI Key | MRRXBXQEIIFHDS-ZBJFWYHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R)-2,12,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-15-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bd34bb70-860f-11ee-ac01-71ef4308671e.jpg "2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R)-2,12,14-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-15-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.7461 | 74.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6824 | 68.24% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | - | 0.2898 | 28.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein substrate | - | 0.6148 | 61.48% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5793 | 57.93% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.5326 | 53.26% |
| CYP2C8 inhibition | - | 0.5634 | 56.34% |
| CYP inhibitory promiscuity | - | 0.9270 | 92.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8689 | 86.89% |
| Skin irritation | + | 0.5386 | 53.86% |
| Skin corrosion | - | 0.7809 | 78.09% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.6410 | 64.10% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5138 | 51.38% |
| Acute Oral Toxicity (c) | III | 0.5397 | 53.97% |
| Estrogen receptor binding | + | 0.7921 | 79.21% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | + | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.7655 | 76.55% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.7525 | 75.25% |
| Honey bee toxicity | - | 0.6986 | 69.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 96.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.41% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.68% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.49% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.48% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.97% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.85% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.25% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.82% | 94.33% |
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 | 162944604 |
| LOTUS | LTS0150882 |
| wikiData | Q105170880 |