3,6,7-Triepiinvictolide
| Internal ID | 379473b3-6e82-425c-a7cd-3d5fefc23c4f |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (3S,5R,6R)-3,5-dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one |
| SMILES (Canonical) | CCCC(C)C1C(CC(C(=O)O1)C)C |
| SMILES (Isomeric) | CCC[C@H](C)[C@@H]1[C@@H](C[C@@H](C(=O)O1)C)C |
| InChI | InChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11+/m0/s1 |
| InChI Key | AZBHSLUQWMFDHU-ZRUFSTJUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3,6,7-Tri-epi-invictolide |
| (3S,5R,6R)-3,5-Dimethyl-6-[(2S)-pentan-2-yl]oxan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.7682 | 76.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5601 | 56.01% |
| OATP2B1 inhibitior | - | 0.8380 | 83.80% |
| OATP1B1 inhibitior | + | 0.9571 | 95.71% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8748 | 87.48% |
| P-glycoprotein inhibitior | - | 0.8963 | 89.63% |
| P-glycoprotein substrate | - | 0.7774 | 77.74% |
| CYP3A4 substrate | - | 0.5684 | 56.84% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.8221 | 82.21% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.6690 | 66.90% |
| CYP2C8 inhibition | - | 0.9868 | 98.68% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6584 | 65.84% |
| Eye corrosion | - | 0.7180 | 71.80% |
| Eye irritation | - | 0.5794 | 57.94% |
| Skin irritation | + | 0.5911 | 59.11% |
| Skin corrosion | - | 0.8278 | 82.78% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7370 | 73.70% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5230 | 52.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6431 | 64.31% |
| Acute Oral Toxicity (c) | III | 0.8337 | 83.37% |
| Estrogen receptor binding | - | 0.7771 | 77.71% |
| Androgen receptor binding | - | 0.5743 | 57.43% |
| Thyroid receptor binding | - | 0.6285 | 62.85% |
| Glucocorticoid receptor binding | - | 0.8732 | 87.32% |
| Aromatase binding | - | 0.8894 | 88.94% |
| PPAR gamma | - | 0.8020 | 80.20% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8581 | 85.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.67% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.44% | 89.34% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 85.04% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.02% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.57% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.77% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13494133 |
| LOTUS | LTS0176145 |
| wikiData | Q104921585 |