2S-hydroxy-3-oxo-carophyllan-[5,8]-6,7-olide
| Internal ID | 8ebd9f55-2b19-477d-a4af-c5910ed830b7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,2S,5S,6S,8R,9S)-6-hydroxy-1,4,4,8-tetramethyl-11-oxatricyclo[7.3.0.02,5]dodecane-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-7-9-6-19-13(18)15(9,4)8-5-14(2,3)10(8)12(17)11(7)16/h7-10,12,17H,5-6H2,1-4H3/t7-,8+,9+,10-,12+,15+/m1/s1 |
| InChI Key | GHFFAOAOOLGSQW-RRSPOYJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,2S,5S,6S,8R,9S)-6-hydroxy-1,4,4,8-tetramethyl-11-oxatricyclo[7.3.0.02,5]dodecane-7,12-dione |
| 2S-hydroxy-3-oxo-carophyllan-(5,8)-6,7-olide |
| (1S,2S,5S,6S,8R,9S)-6-hydroxy-1,4,4,8-tetramethyl-11-oxatricyclo(7.3.0.02,5)dodecane-7,12-dione |
| RefChem:90180 |
| CHEBI:198274 |
![2D Structure of 2S-hydroxy-3-oxo-carophyllan-[5,8]-6,7-olide](https://plantaedb.com/storage/docs/compounds/2023/11/2s-hydroxy-3-oxo-carophyllan-58-67-olide.jpg "2D Structure of 2S-hydroxy-3-oxo-carophyllan-[5,8]-6,7-olide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | + | 0.6474 | 64.74% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.8479 | 84.79% |
| CYP3A4 substrate | + | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.8672 | 86.72% |
| CYP2C9 inhibition | - | 0.7945 | 79.45% |
| CYP2C19 inhibition | - | 0.8506 | 85.06% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.7162 | 71.62% |
| CYP2C8 inhibition | - | 0.9468 | 94.68% |
| CYP inhibitory promiscuity | - | 0.9709 | 97.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9417 | 94.17% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.6625 | 66.25% |
| Skin irritation | - | 0.6969 | 69.69% |
| Skin corrosion | - | 0.8907 | 89.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7143 | 71.43% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5171 | 51.71% |
| skin sensitisation | - | 0.7509 | 75.09% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.5042 | 50.42% |
| Estrogen receptor binding | + | 0.6100 | 61.00% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | - | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.6179 | 61.79% |
| Aromatase binding | - | 0.7397 | 73.97% |
| PPAR gamma | - | 0.7790 | 77.90% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 | 90.50% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.25% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.64% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.25% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102047750 |
| LOTUS | LTS0131834 |
| wikiData | Q75059093 |