(1S,4beta)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2alpha,3alpha-diol
| Internal ID | c9871609-dcfc-4eb5-84a6-5f5555349349 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,2S,3R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol |
| SMILES (Canonical) | CC1(C2CCC1(C(C2O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@H](C1(C)C)[C@H]([C@H]2O)O |
| InChI | InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1 |
| InChI Key | AYEOSGBMQHXVER-OKJYPTKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4beta)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2alpha,3alpha-diol](https://plantaedb.com/storage/docs/compounds/2023/07/1s4beta-177-trimethylbicyclo221heptane-2alpha3alpha-diol.jpg "2D Structure of (1S,4beta)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2alpha,3alpha-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.5799 | 57.99% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5398 | 53.98% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9558 | 95.58% |
| CYP3A4 substrate | + | 0.5127 | 51.27% |
| CYP2C9 substrate | - | 0.7752 | 77.52% |
| CYP2D6 substrate | - | 0.7557 | 75.57% |
| CYP3A4 inhibition | - | 0.8775 | 87.75% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.6901 | 69.01% |
| CYP2C8 inhibition | - | 0.8981 | 89.81% |
| CYP inhibitory promiscuity | - | 0.9048 | 90.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5974 | 59.74% |
| Eye corrosion | - | 0.9267 | 92.67% |
| Eye irritation | + | 0.8326 | 83.26% |
| Skin irritation | + | 0.6428 | 64.28% |
| Skin corrosion | - | 0.6974 | 69.74% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7130 | 71.30% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5610 | 56.10% |
| skin sensitisation | + | 0.6854 | 68.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6073 | 60.73% |
| Acute Oral Toxicity (c) | III | 0.7610 | 76.10% |
| Estrogen receptor binding | - | 0.7878 | 78.78% |
| Androgen receptor binding | - | 0.5995 | 59.95% |
| Thyroid receptor binding | - | 0.7897 | 78.97% |
| Glucocorticoid receptor binding | - | 0.8577 | 85.77% |
| Aromatase binding | - | 0.8494 | 84.94% |
| PPAR gamma | - | 0.7675 | 76.75% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8212 | 82.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.75% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.08% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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