4-Hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
| Internal ID | 08827731-29e5-4d6b-8df5-482f15938d01 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one |
| SMILES (Canonical) | CC1CCC2C1C3C(C3(C)C)CC(=O)C2(C)O |
| SMILES (Isomeric) | CC1CCC2C1C3C(C3(C)C)CC(=O)C2(C)O |
| InChI | InChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h8-10,12-13,17H,5-7H2,1-4H3 |
| InChI Key | KHKPHGFRCLTIRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-1147-tetramethyl-1a24a5677a7b-octahydrocyclopropaeazulen-3-one.jpg "2D Structure of 4-Hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.5985 | 59.85% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9164 | 91.64% |
| P-glycoprotein inhibitior | - | 0.8784 | 87.84% |
| P-glycoprotein substrate | - | 0.9222 | 92.22% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | - | 0.8272 | 82.72% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.8324 | 83.24% |
| CYP2C9 inhibition | - | 0.7354 | 73.54% |
| CYP2C19 inhibition | - | 0.8095 | 80.95% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | + | 0.5777 | 57.77% |
| CYP2C8 inhibition | - | 0.9055 | 90.55% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9540 | 95.40% |
| Eye irritation | - | 0.7545 | 75.45% |
| Skin irritation | + | 0.6402 | 64.02% |
| Skin corrosion | - | 0.8315 | 83.15% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5866 | 58.66% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7449 | 74.49% |
| skin sensitisation | + | 0.5654 | 56.54% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.6789 | 67.89% |
| Androgen receptor binding | + | 0.5726 | 57.26% |
| Thyroid receptor binding | - | 0.5900 | 59.00% |
| Glucocorticoid receptor binding | - | 0.5098 | 50.98% |
| Aromatase binding | - | 0.7882 | 78.82% |
| PPAR gamma | - | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7567 | 75.67% |
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 | 91.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.17% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.44% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.82% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.17% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.66% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163075782 |
| LOTUS | LTS0195965 |
| wikiData | Q104170289 |