(1S,3aS,7R,8aS)-1-methyl-4-methylidene-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-3a-ol
| Internal ID | 34f5a97b-2241-473a-91ba-e51082ea11aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | (1S,3aS,7R,8aS)-1-methyl-4-methylidene-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-3a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1 |
| InChI Key | AAKQHTLAXTYKFW-PMOUVXMZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6968 | 69.68% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8969 | 89.69% |
| P-glycoprotein inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6154 | 61.54% |
| CYP2C8 inhibition | - | 0.8422 | 84.22% |
| CYP inhibitory promiscuity | - | 0.8985 | 89.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5345 | 53.45% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.5531 | 55.31% |
| Skin irritation | + | 0.6299 | 62.99% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5839 | 58.39% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5860 | 58.60% |
| skin sensitisation | + | 0.5819 | 58.19% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7900 | 79.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.7086 | 70.86% |
| Estrogen receptor binding | - | 0.6549 | 65.49% |
| Androgen receptor binding | - | 0.5509 | 55.09% |
| Thyroid receptor binding | - | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | - | 0.6179 | 61.79% |
| Aromatase binding | - | 0.6908 | 69.08% |
| PPAR gamma | - | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.46% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.06% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.29% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.34% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |