Acetic acid;2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
| Internal ID | c2504738-d021-46dd-9663-ecd70d82f36b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | acetic acid;2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane |
| SMILES (Canonical) | CC(=O)O.CC1(C2CCC(C1C2)(C)C3(CCC4CC3(C4(C)C)C5(CCC6CC5C6(C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)O.CC1(C2CCC(C1C2)(C)C3(CCC4CC3(C4(C)C)C5(CCC6CC5C6(C)C)C)C)C |
| InChI | InChI=1S/C30H50.C2H4O2/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4;1-2(3)4/h19-23H,10-18H2,1-9H3;1H3,(H,3,4) |
| InChI Key | NBZPPVUQGVQGBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 8.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Acetic acid;2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane](https://plantaedb.com/storage/docs/compounds/2023/07/acetic-acid266-trimethyl-12-bis266-trimethyl-2-bicyclo311heptanylbicyclo311heptane.jpg "2D Structure of Acetic acid;2,6,6-trimethyl-1,2-bis(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5286 | 52.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6513 | 65.13% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7219 | 72.19% |
| P-glycoprotein inhibitior | - | 0.7725 | 77.25% |
| P-glycoprotein substrate | - | 0.8196 | 81.96% |
| CYP3A4 substrate | + | 0.6135 | 61.35% |
| CYP2C9 substrate | + | 0.6339 | 63.39% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.7899 | 78.99% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.8905 | 89.05% |
| CYP2C8 inhibition | - | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | - | 0.9698 | 96.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | - | 0.6490 | 64.90% |
| Skin irritation | - | 0.6116 | 61.16% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6064 | 60.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6798 | 67.98% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6876 | 68.76% |
| Acute Oral Toxicity (c) | III | 0.6002 | 60.02% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | - | 0.4745 | 47.45% |
| Aromatase binding | + | 0.7358 | 73.58% |
| PPAR gamma | - | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.05% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.07% | 82.69% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.92% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.31% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.37% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.37% | 97.53% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.61% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.45% | 91.03% |
| CHEMBL2820 | P03951 | Coagulation factor XI | 80.97% | 95.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.96% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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