(2S)-4-[2-[(1S,4S,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one
| Internal ID | 7a35ef37-3133-4554-8456-e75e2fdcb050 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-4-[2-[(1S,4S,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one |
| SMILES (Canonical) | CC1CC(C=C(C1(C)CCC2=CC(OC2=O)CC(=O)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](C=C([C@@]1(C)CCC2=C[C@@H](OC2=O)CC(=O)C)C)O |
| InChI | InChI=1S/C18H26O4/c1-11-7-15(20)8-12(2)18(11,4)6-5-14-10-16(9-13(3)19)22-17(14)21/h7,10,12,15-16,20H,5-6,8-9H2,1-4H3/t12-,15-,16+,18-/m1/s1 |
| InChI Key | ZBNCCHSTFXTEQU-GMLZMKKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-4-[2-[(1S,4S,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/396463a0-8541-11ee-85a6-77ed937f1e4e.jpg "2D Structure of (2S)-4-[2-[(1S,4S,6R)-4-hydroxy-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2-(2-oxopropyl)-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7515 | 75.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.7309 | 73.09% |
| P-glycoprotein inhibitior | - | 0.7299 | 72.99% |
| P-glycoprotein substrate | - | 0.5943 | 59.43% |
| CYP3A4 substrate | + | 0.6044 | 60.44% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.7168 | 71.68% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.9186 | 91.86% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.8162 | 81.62% |
| CYP2C8 inhibition | - | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | - | 0.9612 | 96.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | + | 0.6916 | 69.16% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7644 | 76.44% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5902 | 59.02% |
| skin sensitisation | - | 0.7724 | 77.24% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | III | 0.4683 | 46.83% |
| Estrogen receptor binding | - | 0.6787 | 67.87% |
| Androgen receptor binding | - | 0.5403 | 54.03% |
| Thyroid receptor binding | - | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | + | 0.6207 | 62.07% |
| Aromatase binding | - | 0.5171 | 51.71% |
| PPAR gamma | - | 0.5229 | 52.29% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.03% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.89% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.63% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.05% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.87% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
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 | 162893497 |
| LOTUS | LTS0147786 |
| wikiData | Q105370720 |