(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
| Internal ID | fe08220e-cef1-494c-90fe-073f552ece6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-14(2)4-5-15(3)7-9-6-11(17)10(8-16)12(9)13(14)15/h9,13,16H,4-8H2,1-3H3/t9-,13-,15-/m0/s1 |
| InChI Key | NTWAILWJIBFQKE-FGEZKYSXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3as6ar7as-4-hydroxymethyl-337a-trimethyl-123a66a7-hexahydrocyclopentaapentalen-5-one.jpg "2D Structure of (3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8743 | 87.43% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6375 | 63.75% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5091 | 50.91% |
| BSEP inhibitior | - | 0.9221 | 92.21% |
| P-glycoprotein inhibitior | - | 0.9302 | 93.02% |
| P-glycoprotein substrate | - | 0.8346 | 83.46% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8446 | 84.46% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.7008 | 70.08% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.6851 | 68.51% |
| Skin irritation | + | 0.5544 | 55.44% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4639 | 46.39% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5104 | 51.04% |
| skin sensitisation | - | 0.6312 | 63.12% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6111 | 61.11% |
| Acute Oral Toxicity (c) | III | 0.8089 | 80.89% |
| Estrogen receptor binding | - | 0.4826 | 48.26% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | - | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | - | 0.5075 | 50.75% |
| Aromatase binding | - | 0.8342 | 83.42% |
| PPAR gamma | - | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 | 95.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.01% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.45% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.66% | 98.03% |
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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| There are no matching plants. |
| PubChem | 24862283 |
| LOTUS | LTS0265650 |
| wikiData | Q105185687 |