6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
| Internal ID | 615a45b1-f41f-4a08-a2ff-fc2f801ee983 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | CC1CC2C(CC3=C1C(CC3(C)O)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1CC2C(CC3=C1C(CC3(C)O)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h7,9,11-12,16,18H,2,4-6H2,1,3H3 |
| InChI Key | GJZRCZNNCFCMSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/68-dihydroxy-58-dimethyl-1-methylidene-456799a-hexahydro-3ah-azuleno65-bfuran-2-one.jpg "2D Structure of 6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.7416 | 74.16% |
| Blood Brain Barrier | + | 0.5027 | 50.27% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5286 | 52.86% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9042 | 90.42% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.7375 | 73.75% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.8221 | 82.21% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.5690 | 56.90% |
| CYP2C8 inhibition | - | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5293 | 52.93% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.6159 | 61.59% |
| Skin irritation | - | 0.5365 | 53.65% |
| Skin corrosion | - | 0.9040 | 90.40% |
| Ames mutagenesis | - | 0.6024 | 60.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5173 | 51.73% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7963 | 79.63% |
| skin sensitisation | - | 0.7656 | 76.56% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7425 | 74.25% |
| Acute Oral Toxicity (c) | II | 0.3736 | 37.36% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | - | 0.5529 | 55.29% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | - | 0.5791 | 57.91% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6521 | 65.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 96.42% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.80% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.86% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.78% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.79% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162927880 |
| LOTUS | LTS0000473 |
| wikiData | Q105009689 |