(1R,2R,4S,8R,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,8.013,16]heptadecane-6,9,15-trione
| Internal ID | 4b7178f0-c7d9-498e-8db9-9ebc22637ff1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2R,4S,8R,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,8.013,16]heptadecane-6,9,15-trione |
| SMILES (Canonical) | CC(=C)C1CC2C3C4C(CC5(C4C(=O)C2(O5)CC(=O)C1)C)OC3=O |
| SMILES (Isomeric) | CC(=C)[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@@H](C[C@@]5([C@@H]4C(=O)[C@@]2(O5)CC(=O)C1)C)OC3=O |
| InChI | InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-19-11(5-9)13-14-12(23-17(13)22)7-18(3,24-19)15(14)16(19)21/h9,11-15H,1,4-7H2,2-3H3/t9-,11-,12-,13+,14+,15+,18-,19-/m1/s1 |
| InChI Key | DIIDNULUYBIJPD-GAJCSFFBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,8R,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,8.013,16]heptadecane-6,9,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0ea244f0-8610-11ee-9cef-c5991998eabf.jpg "2D Structure of (1R,2R,4S,8R,10R,11R,13R,16R)-11-methyl-4-prop-1-en-2-yl-14,17-dioxapentacyclo[8.5.1.18,11.02,8.013,16]heptadecane-6,9,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5830 | 58.30% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6233 | 62.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6362 | 63.62% |
| P-glycoprotein inhibitior | - | 0.6162 | 61.62% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6375 | 63.75% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.7347 | 73.47% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.6535 | 65.35% |
| CYP2C8 inhibition | - | 0.6785 | 67.85% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9119 | 91.19% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.9674 | 96.74% |
| Eye irritation | - | 0.8589 | 85.89% |
| Skin irritation | - | 0.5688 | 56.88% |
| Skin corrosion | - | 0.8656 | 86.56% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7111 | 71.11% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.6643 | 66.43% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.9207 | 92.07% |
| Acute Oral Toxicity (c) | III | 0.4622 | 46.22% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | - | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | + | 0.6874 | 68.74% |
| Aromatase binding | - | 0.5235 | 52.35% |
| PPAR gamma | - | 0.5937 | 59.37% |
| Honey bee toxicity | - | 0.6489 | 64.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.73% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.87% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.56% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.84% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.47% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.90% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
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 | 46888490 |
| LOTUS | LTS0222578 |
| wikiData | Q104981397 |