Aristol-1(10)-en-9-ol
| Internal ID | 9a233b1e-19ee-430e-a07e-0f75f16e5635 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aristolane sesquiterpenoids |
| IUPAC Name | (1aR,3S,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h7,9,11-13,16H,5-6,8H2,1-4H3/t9-,11-,12+,13+,15+/m1/s1 |
| InChI Key | ARZRZIVMAWEEFY-PYISLEMLSA-N |
| Popularity | 2 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 | 3.40 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| HY-N10749 |
| CS-0634403 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7493 | 74.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | - | 0.7973 | 79.73% |
| CYP3A4 substrate | + | 0.5083 | 50.83% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.9140 | 91.40% |
| CYP2C9 inhibition | - | 0.7264 | 72.64% |
| CYP2C19 inhibition | - | 0.6594 | 65.94% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.7032 | 70.32% |
| CYP2C8 inhibition | - | 0.6901 | 69.01% |
| CYP inhibitory promiscuity | - | 0.7511 | 75.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5855 | 58.55% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8809 | 88.09% |
| Skin irritation | + | 0.6309 | 63.09% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5459 | 54.59% |
| skin sensitisation | + | 0.5885 | 58.85% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7144 | 71.44% |
| Acute Oral Toxicity (c) | III | 0.8205 | 82.05% |
| Estrogen receptor binding | - | 0.6376 | 63.76% |
| Androgen receptor binding | - | 0.5568 | 55.68% |
| Thyroid receptor binding | - | 0.6808 | 68.08% |
| Glucocorticoid receptor binding | - | 0.5796 | 57.96% |
| Aromatase binding | - | 0.5931 | 59.31% |
| PPAR gamma | - | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.20% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.29% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.04% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.50% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.14% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21773208 |
| LOTUS | LTS0165765 |
| wikiData | Q104917679 |