(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-one
| Internal ID | 253b5aff-8ac4-47f5-800e-5bfbf67c9249 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-one |
| SMILES (Canonical) | CC1CC(=O)C2C13CC=C(C(C3)C2(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C |
| InChI | InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-11,13H,6-8H2,1-4H3/t10-,11+,13+,15+/m1/s1 |
| InChI Key | ORWURSUFHQIHMR-MPXAEWJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/1s2r5s7s-2668-tetramethyltricyclo531015undec-8-en-4-one.jpg "2D Structure of (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4551 | 45.51% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein substrate | - | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.5085 | 50.85% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.8281 | 82.81% |
| CYP2C19 inhibition | - | 0.6894 | 68.94% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8354 | 83.54% |
| CYP2C8 inhibition | - | 0.9415 | 94.15% |
| CYP inhibitory promiscuity | - | 0.8661 | 86.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8436 | 84.36% |
| Carcinogenicity (trinary) | Non-required | 0.4791 | 47.91% |
| Eye corrosion | - | 0.9437 | 94.37% |
| Eye irritation | + | 0.5655 | 56.55% |
| Skin irritation | + | 0.6974 | 69.74% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8486 | 84.86% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.7407 | 74.07% |
| Androgen receptor binding | - | 0.5980 | 59.80% |
| Thyroid receptor binding | - | 0.7682 | 76.82% |
| Glucocorticoid receptor binding | - | 0.7242 | 72.42% |
| Aromatase binding | - | 0.7533 | 75.33% |
| PPAR gamma | - | 0.7993 | 79.93% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.89% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.72% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 12308772 |
| NPASS | NPC45956 |
| LOTUS | LTS0188525 |
| wikiData | Q105198512 |