(1R,2R,4S,6R,8S,9Z,11S)-8-hydroxy-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
| Internal ID | 11941b46-0f3b-46d2-91e4-125d5da5b6c4 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,2R,4S,6R,8S,9Z,11S)-8-hydroxy-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O5/c1-5-10(2)9-22-16-8-15-14(23-15)7-13(20)11(3)6-17-18(16)12(4)19(21)24-17/h6,10,13-18,20H,4-5,7-9H2,1-3H3/b11-6-/t10-,13-,14+,15-,16+,17-,18+/m0/s1 |
| InChI Key | WULWDKXUHKIGSZ-CQZKYOERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,6R,8S,9Z,11S)-8-hydroxy-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/1961fdc0-8028-11ee-a1bf-9959daebe987.jpg "2D Structure of (1R,2R,4S,6R,8S,9Z,11S)-8-hydroxy-9-methyl-2-[(2S)-2-methylbutoxy]-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6133 | 61.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5494 | 54.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6414 | 64.14% |
| P-glycoprotein inhibitior | - | 0.6205 | 62.05% |
| P-glycoprotein substrate | - | 0.6825 | 68.25% |
| CYP3A4 substrate | + | 0.5810 | 58.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | - | 0.5130 | 51.30% |
| CYP2C9 inhibition | - | 0.8072 | 80.72% |
| CYP2C19 inhibition | - | 0.7458 | 74.58% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6551 | 65.51% |
| CYP2C8 inhibition | - | 0.8641 | 86.41% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.8933 | 89.33% |
| Skin irritation | - | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6896 | 68.96% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7330 | 73.30% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6809 | 68.09% |
| Acute Oral Toxicity (c) | III | 0.4744 | 47.44% |
| Estrogen receptor binding | + | 0.7054 | 70.54% |
| Androgen receptor binding | - | 0.5918 | 59.18% |
| Thyroid receptor binding | + | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.7052 | 70.52% |
| Aromatase binding | - | 0.6105 | 61.05% |
| PPAR gamma | - | 0.5192 | 51.92% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 95.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.41% | 94.66% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.94% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163038604 |
| LOTUS | LTS0261562 |
| wikiData | Q105313131 |