(3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
| Internal ID | 5cc92a73-c3af-46d3-83e3-7175ba5a8897 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10-5-6-13(16)15(4,17)8-11-7-14(2,3)9-12(10)11/h8,10,12,17H,5-7,9H2,1-4H3/b11-8-/t10-,12-,15-/m1/s1 |
| InChI Key | OAXGQQKOWZKFRJ-RBHCPIRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3az5r9r9ar-5-hydroxy-2259-tetramethyl-137899a-hexahydrocyclopenta8annulen-6-one.jpg "2D Structure of (3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9389 | 93.89% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.8691 | 86.91% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8232 | 82.32% |
| CYP3A4 inhibition | - | 0.8473 | 84.73% |
| CYP2C9 inhibition | - | 0.8373 | 83.73% |
| CYP2C19 inhibition | - | 0.6431 | 64.31% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6421 | 64.21% |
| CYP2C8 inhibition | - | 0.9389 | 93.89% |
| CYP inhibitory promiscuity | - | 0.8924 | 89.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.6603 | 66.03% |
| Skin irritation | + | 0.6991 | 69.91% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3685 | 36.85% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5105 | 51.05% |
| skin sensitisation | + | 0.5433 | 54.33% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6341 | 63.41% |
| Acute Oral Toxicity (c) | III | 0.6785 | 67.85% |
| Estrogen receptor binding | - | 0.8620 | 86.20% |
| Androgen receptor binding | - | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.6180 | 61.80% |
| Glucocorticoid receptor binding | - | 0.6153 | 61.53% |
| Aromatase binding | - | 0.7659 | 76.59% |
| PPAR gamma | - | 0.7754 | 77.54% |
| Honey bee toxicity | - | 0.9641 | 96.41% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9659 | 96.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.80% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.25% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73356776 |
| LOTUS | LTS0061469 |
| wikiData | Q105188879 |