3b-Hydroxy-3,3,7a-trimethyl-4-methylidene-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
| Internal ID | 669620d0-53c9-474a-92fe-cc3670c93a88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | 3b-hydroxy-3,3,7a-trimethyl-4-methylidene-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10,12,17H,1,5-8H2,2-4H3 |
| InChI Key | HNSDLIGSLVJPQF-UHFFFAOYSA-N |
| Popularity | 0 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 | 2.70 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3b-Hydroxy-3,3,7a-trimethyl-4-methylidene-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b-hydroxy-337a-trimethyl-4-methylidene-123a66a7-hexahydrocyclopentaapentalen-5-one.jpg "2D Structure of 3b-Hydroxy-3,3,7a-trimethyl-4-methylidene-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7795 | 77.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6331 | 63.31% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9406 | 94.06% |
| OATP1B3 inhibitior | - | 0.2703 | 27.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein inhibitior | - | 0.9237 | 92.37% |
| P-glycoprotein substrate | - | 0.8717 | 87.17% |
| CYP3A4 substrate | + | 0.5277 | 52.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.7950 | 79.50% |
| CYP2C19 inhibition | - | 0.7036 | 70.36% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.5514 | 55.14% |
| CYP2C8 inhibition | - | 0.9568 | 95.68% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | + | 0.7902 | 79.02% |
| Skin irritation | + | 0.6802 | 68.02% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6188 | 61.88% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7053 | 70.53% |
| skin sensitisation | + | 0.5410 | 54.10% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6129 | 61.29% |
| Acute Oral Toxicity (c) | III | 0.5987 | 59.87% |
| Estrogen receptor binding | - | 0.5104 | 51.04% |
| Androgen receptor binding | - | 0.6713 | 67.13% |
| Thyroid receptor binding | - | 0.6351 | 63.51% |
| Glucocorticoid receptor binding | - | 0.7323 | 73.23% |
| Aromatase binding | - | 0.6515 | 65.15% |
| PPAR gamma | - | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.8924 | 89.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.52% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.21% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.90% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.56% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.32% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.14% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
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 | 75072490 |
| LOTUS | LTS0205575 |
| wikiData | Q105031033 |