3a,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one
| Internal ID | 31ce63c0-ac11-4b44-8d1d-e219f52f4bc4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 3a,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one |
| SMILES (Canonical) | CC1=CC(=O)C2(C1(C3CC(CC3C2O)(C)C)O)C |
| SMILES (Isomeric) | CC1=CC(=O)C2(C1(C3CC(CC3C2O)(C)C)O)C |
| InChI | InChI=1S/C15H22O3/c1-8-5-11(16)14(4)12(17)9-6-13(2,3)7-10(9)15(8,14)18/h5,9-10,12,17-18H,6-7H2,1-4H3 |
| InChI Key | UGBJNLYKOBXVAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3a,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3a7-dihydroxy-3557a-tetramethyl-466a7-tetrahydro-3bh-cyclopentaapentalen-1-one.jpg "2D Structure of 3a,7-dihydroxy-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7700 | 77.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6439 | 64.39% |
| P-glycoprotein inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein substrate | - | 0.8607 | 86.07% |
| CYP3A4 substrate | + | 0.5369 | 53.69% |
| CYP2C9 substrate | - | 0.7594 | 75.94% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.7506 | 75.06% |
| CYP2C9 inhibition | - | 0.6428 | 64.28% |
| CYP2C19 inhibition | - | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.6472 | 64.72% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.5723 | 57.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4533 | 45.33% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.8740 | 87.40% |
| Skin irritation | - | 0.5166 | 51.66% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7334 | 73.34% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6230 | 62.30% |
| Acute Oral Toxicity (c) | III | 0.4299 | 42.99% |
| Estrogen receptor binding | + | 0.5654 | 56.54% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6648 | 66.48% |
| Aromatase binding | - | 0.6083 | 60.83% |
| PPAR gamma | - | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.89% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.39% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.97% | 98.95% |
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 | 163085695 |
| LOTUS | LTS0229690 |
| wikiData | Q104198178 |