4-Hydroxydictyolactone
| Internal ID | ed2ac0e1-0b76-42a6-8cbe-ff169f3386a7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3aE,6E,9R,10S,10aS)-9-hydroxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one |
| SMILES (Canonical) | CC1=CCC=C2C(COC2=O)C(C(C1)O)C(C)CCC=C(C)C |
| SMILES (Isomeric) | C/C/1=C\C/C=C/2\[C@@H](COC2=O)[C@@H]([C@@H](C1)O)[C@H](C)CCC=C(C)C |
| InChI | InChI=1S/C20H30O3/c1-13(2)7-5-9-15(4)19-17-12-23-20(22)16(17)10-6-8-14(3)11-18(19)21/h7-8,10,15,17-19,21H,5-6,9,11-12H2,1-4H3/b14-8+,16-10+/t15-,17-,18-,19+/m1/s1 |
| InChI Key | QEDVZKUYVKGIMN-UFHCNKNBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (3aE,6E,9R,10S,10aS)-9-hydroxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.9203 | 92.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7571 | 75.71% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9710 | 97.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | - | 0.6101 | 61.01% |
| P-glycoprotein substrate | - | 0.7122 | 71.22% |
| CYP3A4 substrate | + | 0.5536 | 55.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | - | 0.8270 | 82.70% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.5437 | 54.37% |
| CYP2C8 inhibition | - | 0.9024 | 90.24% |
| CYP inhibitory promiscuity | - | 0.8910 | 89.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6311 | 63.11% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.5194 | 51.94% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7069 | 70.69% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5663 | 56.63% |
| skin sensitisation | - | 0.7150 | 71.50% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6293 | 62.93% |
| Acute Oral Toxicity (c) | III | 0.6158 | 61.58% |
| Estrogen receptor binding | - | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.5408 | 54.08% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4848 | 48.48% |
| Aromatase binding | - | 0.8386 | 83.86% |
| PPAR gamma | + | 0.5458 | 54.58% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.65% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.39% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.86% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.18% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.46% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.29% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11001672 |
| LOTUS | LTS0236289 |
| wikiData | Q105219142 |