(1S,3aS,4S,7S)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
| Internal ID | 5d282791-32f6-439c-9c08-65fa9128dc85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3aS,4S,7S)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| SMILES (Canonical) | CC1CCC(C=C2C1CCC2C)C(=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H](C=C2[C@H]1CC[C@@H]2C)C(=C)C |
| InChI | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m0/s1 |
| InChI Key | DUYRYUZIBGFLDD-XUXIUFHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| DUYRYUZIBGFLDD-XUXIUFHCSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.9265 | 92.65% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7069 | 70.69% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein substrate | - | 0.7422 | 74.22% |
| CYP3A4 substrate | - | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | - | 0.9414 | 94.14% |
| CYP2C9 inhibition | - | 0.7636 | 76.36% |
| CYP2C19 inhibition | - | 0.7457 | 74.57% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.5965 | 59.65% |
| CYP2C8 inhibition | - | 0.8222 | 82.22% |
| CYP inhibitory promiscuity | - | 0.7944 | 79.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4450 | 44.50% |
| Eye corrosion | - | 0.8060 | 80.60% |
| Eye irritation | + | 0.7900 | 79.00% |
| Skin irritation | + | 0.5756 | 57.56% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4240 | 42.40% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6575 | 65.75% |
| skin sensitisation | + | 0.7987 | 79.87% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | III | 0.8608 | 86.08% |
| Estrogen receptor binding | - | 0.9304 | 93.04% |
| Androgen receptor binding | - | 0.8540 | 85.40% |
| Thyroid receptor binding | - | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | - | 0.7469 | 74.69% |
| Aromatase binding | - | 0.8176 | 81.76% |
| PPAR gamma | - | 0.8629 | 86.29% |
| Honey bee toxicity | - | 0.9244 | 92.44% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.53% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.07% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.24% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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