Sabinene hydrate
| Internal ID | aec88285-ecca-4a58-ab10-fe9f39c3a624 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;hydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2 |
| InChI Key | PILXJZCIDZQCRA-UHFFFAOYSA-N |
| Popularity | 145 references in papers |
| Molecular Formula | C10H20O2 |
| Molecular Weight | 172.26 g/mol |
| Exact Mass | 172.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 21.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5611 | 56.11% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5085 | 50.85% |
| OATP2B1 inhibitior | - | 0.8428 | 84.28% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9678 | 96.78% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 0.5427 | 54.27% |
| CYP2D6 substrate | - | 0.7259 | 72.59% |
| CYP3A4 inhibition | - | 0.9277 | 92.77% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.8433 | 84.33% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.5701 | 57.01% |
| CYP2C8 inhibition | - | 0.9851 | 98.51% |
| CYP inhibitory promiscuity | - | 0.9471 | 94.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9298 | 92.98% |
| Eye irritation | + | 0.8703 | 87.03% |
| Skin irritation | + | 0.5716 | 57.16% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6484 | 64.84% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5328 | 53.28% |
| skin sensitisation | + | 0.6039 | 60.39% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | III | 0.8245 | 82.45% |
| Estrogen receptor binding | - | 0.7915 | 79.15% |
| Androgen receptor binding | - | 0.7997 | 79.97% |
| Thyroid receptor binding | - | 0.7868 | 78.68% |
| Glucocorticoid receptor binding | - | 0.8201 | 82.01% |
| Aromatase binding | - | 0.8527 | 85.27% |
| PPAR gamma | - | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8145 | 81.45% |
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 | 97.07% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 87.67% | 96.85% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.90% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.30% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.30% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.05% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.98% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.55% | 96.61% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.52% | 96.61% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.92% | 99.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.08% | 92.86% |
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compound!
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