10alpha-Hydroperoxy-guaia-1,11-diene
| Internal ID | 0c5e84f2-2c4c-4ff2-9674-b37581695678 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,7R,8aS)-4-hydroperoxy-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene |
| SMILES (Canonical) | CC1CC=C2C1CC(CCC2(C)OO)C(=C)C |
| SMILES (Isomeric) | C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C |
| InChI | InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 |
| InChI Key | WVEJIBNZNZLFEF-SFDCQRBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:66472 |
| (1S,4R,7R,8aS)-4-hydroperoxy-1,4-dimethyl-7-prop-1-en-2-yl-2,5,6,7,8,8a-hexahydro-1H-azulene |
| Q27135067 |
| (1S,4R,7R,8aS)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulen-4-yl hydroperoxide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8229 | 82.29% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4820 | 48.20% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.7800 | 78.00% |
| CYP3A4 substrate | + | 0.5929 | 59.29% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.6903 | 69.03% |
| CYP3A4 inhibition | - | 0.7259 | 72.59% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.5546 | 55.46% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.5455 | 54.55% |
| CYP2C8 inhibition | - | 0.5671 | 56.71% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9544 | 95.44% |
| Eye irritation | - | 0.8043 | 80.43% |
| Skin irritation | - | 0.5464 | 54.64% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.7675 | 76.75% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4803 | 48.03% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.6071 | 60.71% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.6949 | 69.49% |
| Estrogen receptor binding | - | 0.6539 | 65.39% |
| Androgen receptor binding | - | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.5486 | 54.86% |
| Aromatase binding | - | 0.4937 | 49.37% |
| PPAR gamma | - | 0.6037 | 60.37% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 96.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.62% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.93% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
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