3b-hydroxy-3a,5,5-trimethyl-3-methylidene-4H-cyclopenta[a]pentalene-2,6-dione
| Internal ID | 08a3a498-d7c2-427a-9e01-770fc754b91c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 3b-hydroxy-3a,5,5-trimethyl-3-methylidene-4H-cyclopenta[a]pentalene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3 |
| InChI Key | JHGIQUYJFHGGCR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O3 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| NSC648322 |
| SCHEMBL29429980 |
| DTXSID70928868 |
| 3b-hydroxy-3a,5,5-trimethyl-3-methylene-4H-cyclopenta[a]pentalene-2,6-dione |
| 3a-Hydroxy-2,2,3b-trimethyl-4-methylene-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione |
| 3a-hydroxy-2,2,3b-trimethyl-4-methylidene-3,3a,3b,4-tetrahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione |
![2D Structure of 3b-hydroxy-3a,5,5-trimethyl-3-methylidene-4H-cyclopenta[a]pentalene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3b-hydroxy-3a55-trimethyl-3-methylidene-4h-cyclopentaapentalene-26-dione.jpg "2D Structure of 3b-hydroxy-3a,5,5-trimethyl-3-methylidene-4H-cyclopenta[a]pentalene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8298 | 82.98% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6274 | 62.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8585 | 85.85% |
| P-glycoprotein inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein substrate | - | 0.8973 | 89.73% |
| CYP3A4 substrate | - | 0.5233 | 52.33% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8234 | 82.34% |
| CYP2C8 inhibition | - | 0.9226 | 92.26% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.5121 | 51.21% |
| Eye corrosion | - | 0.9575 | 95.75% |
| Eye irritation | + | 0.7897 | 78.97% |
| Skin irritation | + | 0.6023 | 60.23% |
| Skin corrosion | - | 0.8481 | 84.81% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7568 | 75.68% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | + | 0.6187 | 61.87% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7260 | 72.60% |
| Acute Oral Toxicity (c) | III | 0.3817 | 38.17% |
| Estrogen receptor binding | - | 0.6080 | 60.80% |
| Androgen receptor binding | + | 0.5820 | 58.20% |
| Thyroid receptor binding | - | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | - | 0.6671 | 66.71% |
| Aromatase binding | - | 0.5881 | 58.81% |
| PPAR gamma | - | 0.5124 | 51.24% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.91% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.75% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.15% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.99% | 90.00% |
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 | 131851 |
| LOTUS | LTS0104310 |
| wikiData | Q82903694 |