2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
| Internal ID | 665ec9f7-5ce9-43a8-9690-0ae6475b03f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-7-10(16)11(17)15(20)5-8-4-13(2,12(18)19)6-9(8)14(7,15)3/h8-9,16,20H,4-6H2,1-3H3,(H,18,19) |
| InChI Key | WWSCHJNVBFNZCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cab2b7a0-862e-11ee-856b-eb864751ae63.jpg "2D Structure of 2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.6269 | 62.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6145 | 61.45% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9066 | 90.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.9661 | 96.61% |
| P-glycoprotein substrate | - | 0.8168 | 81.68% |
| CYP3A4 substrate | + | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9126 | 91.26% |
| CYP3A4 inhibition | - | 0.8355 | 83.55% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | - | 0.8833 | 88.33% |
| CYP inhibitory promiscuity | - | 0.9778 | 97.78% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7318 | 73.18% |
| Skin irritation | + | 0.6037 | 60.37% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6617 | 66.17% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6328 | 63.28% |
| skin sensitisation | - | 0.7578 | 75.78% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6256 | 62.56% |
| Acute Oral Toxicity (c) | I | 0.3699 | 36.99% |
| Estrogen receptor binding | + | 0.7146 | 71.46% |
| Androgen receptor binding | + | 0.5510 | 55.10% |
| Thyroid receptor binding | + | 0.6278 | 62.78% |
| Glucocorticoid receptor binding | - | 0.5813 | 58.13% |
| Aromatase binding | - | 0.5846 | 58.46% |
| PPAR gamma | - | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 90.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.19% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.64% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.49% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162982179 |
| LOTUS | LTS0038157 |
| wikiData | Q104200697 |