(1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
| Internal ID | 638cf1af-fc3b-4eef-b89f-61a0ff5e74d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 |
| InChI Key | GCTNBVHDRFKLLK-GUBZILKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H18 |
| Molecular Weight | 138.25 g/mol |
| Exact Mass | 138.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane](https://plantaedb.com/storage/docs/compounds/2023/07/1s4s5s-4-methyl-1-propan-2-ylbicyclo310hexane.jpg "2D Structure of (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6009 | 60.09% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9677 | 96.77% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9583 | 95.83% |
| P-glycoprotein inhibitior | - | 0.9730 | 97.30% |
| P-glycoprotein substrate | - | 0.9025 | 90.25% |
| CYP3A4 substrate | - | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7022 | 70.22% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.8836 | 88.36% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.8662 | 86.62% |
| CYP2C8 inhibition | - | 0.9730 | 97.30% |
| CYP inhibitory promiscuity | - | 0.9154 | 91.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5298 | 52.98% |
| Eye corrosion | + | 0.4631 | 46.31% |
| Eye irritation | + | 0.9605 | 96.05% |
| Skin irritation | + | 0.6335 | 63.35% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6490 | 64.90% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5457 | 54.57% |
| skin sensitisation | + | 0.8362 | 83.62% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5289 | 52.89% |
| Nephrotoxicity | - | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | IV | 0.6885 | 68.85% |
| Estrogen receptor binding | - | 0.9033 | 90.33% |
| Androgen receptor binding | - | 0.6941 | 69.41% |
| Thyroid receptor binding | - | 0.8419 | 84.19% |
| Glucocorticoid receptor binding | - | 0.8892 | 88.92% |
| Aromatase binding | - | 0.8877 | 88.77% |
| PPAR gamma | - | 0.8252 | 82.52% |
| Honey bee toxicity | - | 0.7353 | 73.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 97.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.91% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.87% | 99.18% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.70% | 99.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.16% | 98.05% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 81.93% | 93.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.89% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.24% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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