(5S,8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
| Internal ID | 7d196f18-1e39-4f60-8877-88bb852c66de |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (5S,8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one |
| SMILES (Canonical) | CC1CCC(CC2=C(C(=O)CC12)C)C(C)(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](CC2=C(C(=O)C[C@@H]12)C)C(C)(C)O |
| InChI | InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)7-13-10(2)14(16)8-12(9)13/h9,11-12,17H,5-8H2,1-4H3/t9-,11-,12-/m0/s1 |
| InChI Key | YXZJYDYPBCUCJX-DLOVCJGASA-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 | 2.20 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7041 | 70.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8684 | 86.84% |
| P-glycoprotein inhibitior | - | 0.8797 | 87.97% |
| P-glycoprotein substrate | - | 0.8355 | 83.55% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8631 | 86.31% |
| CYP2C9 inhibition | - | 0.7664 | 76.64% |
| CYP2C19 inhibition | - | 0.6843 | 68.43% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.5725 | 57.25% |
| CYP2C8 inhibition | - | 0.8137 | 81.37% |
| CYP inhibitory promiscuity | - | 0.8838 | 88.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.5286 | 52.86% |
| Skin irritation | + | 0.6763 | 67.63% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6094 | 60.94% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.5404 | 54.04% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6336 | 63.36% |
| Acute Oral Toxicity (c) | III | 0.7024 | 70.24% |
| Estrogen receptor binding | - | 0.6434 | 64.34% |
| Androgen receptor binding | - | 0.6015 | 60.15% |
| Thyroid receptor binding | - | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | - | 0.5673 | 56.73% |
| Aromatase binding | - | 0.8616 | 86.16% |
| PPAR gamma | - | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 92.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.71% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.48% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.36% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.67% | 93.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.28% | 93.65% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.29% | 96.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.26% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163013980 |
| LOTUS | LTS0097873 |
| wikiData | Q105368322 |