7-Hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one
| Internal ID | 74b5609c-8166-4cfc-8f9d-5a4aed36df9c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 7-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3,3a,7a-tetrahydroinden-4-one |
| SMILES (Canonical) | CC1=C(C(C2CC(CC2C1=O)(C)C)(C)O)CCO |
| SMILES (Isomeric) | CC1=C(C(C2CC(CC2C1=O)(C)C)(C)O)CCO |
| InChI | InChI=1S/C15H24O3/c1-9-11(5-6-16)15(4,18)12-8-14(2,3)7-10(12)13(9)17/h10,12,16,18H,5-8H2,1-4H3 |
| InChI Key | GDXNPLSKAZEDPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8274 | 82.74% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7761 | 77.61% |
| OATP2B1 inhibitior | - | 0.8413 | 84.13% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6482 | 64.82% |
| BSEP inhibitior | - | 0.8074 | 80.74% |
| P-glycoprotein inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein substrate | - | 0.8885 | 88.85% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.7587 | 75.87% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.9474 | 94.74% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8937 | 89.37% |
| CYP2C8 inhibition | - | 0.8986 | 89.86% |
| CYP inhibitory promiscuity | - | 0.7938 | 79.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | + | 0.6595 | 65.95% |
| Skin irritation | - | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5529 | 55.29% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5252 | 52.52% |
| skin sensitisation | - | 0.6680 | 66.80% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7000 | 70.00% |
| Acute Oral Toxicity (c) | III | 0.7240 | 72.40% |
| Estrogen receptor binding | - | 0.7258 | 72.58% |
| Androgen receptor binding | + | 0.5668 | 56.68% |
| Thyroid receptor binding | - | 0.5059 | 50.59% |
| Glucocorticoid receptor binding | - | 0.5286 | 52.86% |
| Aromatase binding | - | 0.6226 | 62.26% |
| PPAR gamma | - | 0.7652 | 76.52% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.10% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.27% | 86.92% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.26% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584885 |
| LOTUS | LTS0193028 |
| wikiData | Q77377510 |