[(1R,2R,4S,5R,6S,9S,10S,11S,13R,14S)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] 2-methylpropanoate
| Internal ID | 13644a22-b604-47b1-a470-24293d214967 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(1R,2R,4S,5R,6S,9S,10S,11S,13R,14S)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O7/c1-7(2)15(20)23-9-6-17(4,22)19-12(11-10(9)8(3)16(21)24-11)18(5)13(25-18)14(19)26-19/h7-14,22H,6H2,1-5H3/t8-,9-,10+,11-,12-,13+,14-,17+,18-,19+/m0/s1 |
| InChI Key | DYYUKEWJHDHASM-RZUWAQNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5R,6S,9S,10S,11S,13R,14S)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/91bec500-8663-11ee-9ecc-b39694ebf95f.jpg "2D Structure of [(1R,2R,4S,5R,6S,9S,10S,11S,13R,14S)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | - | 0.6275 | 62.75% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5884 | 58.84% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.8876 | 88.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8911 | 89.11% |
| P-glycoprotein inhibitior | - | 0.7304 | 73.04% |
| P-glycoprotein substrate | - | 0.6723 | 67.23% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.5248 | 52.48% |
| CYP2C9 inhibition | - | 0.8904 | 89.04% |
| CYP2C19 inhibition | - | 0.8715 | 87.15% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4513 | 45.13% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.8710 | 87.10% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5310 | 53.10% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7725 | 77.25% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.4244 | 42.44% |
| Estrogen receptor binding | + | 0.9108 | 91.08% |
| Androgen receptor binding | + | 0.6864 | 68.64% |
| Thyroid receptor binding | + | 0.7002 | 70.02% |
| Glucocorticoid receptor binding | + | 0.6599 | 65.99% |
| Aromatase binding | + | 0.5807 | 58.07% |
| PPAR gamma | + | 0.6541 | 65.41% |
| Honey bee toxicity | - | 0.6809 | 68.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7758 | 77.58% |
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 | 95.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.83% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.79% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
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 | 162816884 |
| LOTUS | LTS0009126 |
| wikiData | Q104991651 |