2-Methylidene-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol
| Internal ID | fb813371-dfeb-4b8c-b7cc-00f1c45fef38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2-methylidene-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol |
| SMILES (Canonical) | CC(C)C12CCC(=C)C1(C2)O |
| SMILES (Isomeric) | CC(C)C12CCC(=C)C1(C2)O |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7,11H,3-6H2,1-2H3 |
| InChI Key | GJJYQFPADNKBDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Methylidene-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-methylidene-5-propan-2-ylbicyclo310hexan-1-ol.jpg "2D Structure of 2-Methylidene-5-propan-2-ylbicyclo[3.1.0]hexan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7281 | 72.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5350 | 53.50% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9617 | 96.17% |
| OATP1B3 inhibitior | + | 0.8505 | 85.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8754 | 87.54% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9472 | 94.72% |
| CYP3A4 substrate | - | 0.5996 | 59.96% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.7186 | 71.86% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8115 | 81.15% |
| CYP2C8 inhibition | - | 0.9771 | 97.71% |
| CYP inhibitory promiscuity | - | 0.8606 | 86.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9590 | 95.90% |
| Eye irritation | + | 0.9572 | 95.72% |
| Skin irritation | + | 0.6479 | 64.79% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6461 | 64.61% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6358 | 63.58% |
| skin sensitisation | + | 0.6821 | 68.21% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6324 | 63.24% |
| Acute Oral Toxicity (c) | III | 0.7815 | 78.15% |
| Estrogen receptor binding | - | 0.9075 | 90.75% |
| Androgen receptor binding | + | 0.5715 | 57.15% |
| Thyroid receptor binding | - | 0.8231 | 82.31% |
| Glucocorticoid receptor binding | - | 0.8855 | 88.55% |
| Aromatase binding | - | 0.8992 | 89.92% |
| PPAR gamma | - | 0.8366 | 83.66% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 92.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.81% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10034807 |
| LOTUS | LTS0050295 |
| wikiData | Q105009444 |