(1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one
| Internal ID | 1e2a2044-9468-4256-8da8-e41e739ed8be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids |
| IUPAC Name | (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h10-11,15,17-18H,6-9,12H2,1-5H3/t15-,17+,18+,20+/m0/s1 |
| InChI Key | CMHJRVRWFDDFCR-ZCDKGFTFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r3ar8ar-3a6-dimethyl-1-2s-6-methyl-4-oxohept-5-en-2-yl-123788a-hexahydroazulen-4-one.jpg "2D Structure of (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9264 | 92.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5926 | 59.26% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.8978 | 89.78% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4762 | 47.62% |
| P-glycoprotein inhibitior | - | 0.5213 | 52.13% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8958 | 89.58% |
| CYP2C9 inhibition | - | 0.8539 | 85.39% |
| CYP2C19 inhibition | - | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.7679 | 76.79% |
| CYP2C8 inhibition | - | 0.8237 | 82.37% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | + | 0.5825 | 58.25% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8217 | 82.17% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5787 | 57.87% |
| skin sensitisation | + | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6835 | 68.35% |
| Acute Oral Toxicity (c) | III | 0.6756 | 67.56% |
| Estrogen receptor binding | + | 0.6433 | 64.33% |
| Androgen receptor binding | + | 0.7991 | 79.91% |
| Thyroid receptor binding | + | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | - | 0.6551 | 65.51% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.29% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.38% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.37% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.36% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.34% | 96.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.21% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.09% | 90.17% |
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 | 102061382 |
| LOTUS | LTS0138353 |
| wikiData | Q104398673 |