(1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxoheptan-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one
| Internal ID | 15cdad1c-b7e5-4132-bb6f-fe9bc55d4c90 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids |
| IUPAC Name | (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxoheptan-2-yl]-1,2,3,7,8,8a-hexahydroazulen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2(CCC(C2CC1)C(C)CC(=O)CC(C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@]2(CC[C@@H]([C@H]2CC1)[C@@H](C)CC(=O)CC(C)C)C |
| InChI | InChI=1S/C20H32O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h11,13,15,17-18H,6-10,12H2,1-5H3/t15-,17+,18+,20+/m0/s1 |
| InChI Key | IOISPXYTXYWHAV-ZCDKGFTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxoheptan-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-oxoheptan-2-yl-123788a-hexahydroazulen-4-one.jpg "2D Structure of (1R,3aR,8aR)-3a,6-dimethyl-1-[(2S)-6-methyl-4-oxoheptan-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 | + | 0.8684 | 86.84% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5926 | 59.26% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.8978 | 89.78% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6226 | 62.26% |
| P-glycoprotein inhibitior | - | 0.6020 | 60.20% |
| P-glycoprotein substrate | - | 0.7922 | 79.22% |
| CYP3A4 substrate | + | 0.5959 | 59.59% |
| 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 | - | 0.8810 | 88.10% |
| 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 | - | 0.8722 | 87.22% |
| Skin irritation | + | 0.5825 | 58.25% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6162 | 61.62% |
| skin sensitisation | + | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.6756 | 67.56% |
| Estrogen receptor binding | + | 0.6164 | 61.64% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.6349 | 63.49% |
| Aromatase binding | - | 0.7530 | 75.30% |
| PPAR gamma | - | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.34% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.10% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.20% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.52% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.39% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.53% | 94.45% |
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 | 13943698 |
| LOTUS | LTS0211820 |
| wikiData | Q104398672 |