3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one
| Internal ID | 2f0ad000-ae25-4a15-bbb7-17813203a4d2 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 3,5,7-trihydroxy-2,3,6-trimethyl-2H-inden-1-one |
| SMILES (Canonical) | CC1C(=O)C2=C(C(=C(C=C2C1(C)O)O)C)O |
| SMILES (Isomeric) | CC1C(=O)C2=C(C(=C(C=C2C1(C)O)O)C)O |
| InChI | InChI=1S/C12H14O4/c1-5-8(13)4-7-9(10(5)14)11(15)6(2)12(7,3)16/h4,6,13-14,16H,1-3H3 |
| InChI Key | NSPXHQZWUDTFPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6434 | 64.34% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.6695 | 66.95% |
| CYP2C9 inhibition | - | 0.7537 | 75.37% |
| CYP2C19 inhibition | - | 0.8271 | 82.71% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | + | 0.8324 | 83.24% |
| CYP2C8 inhibition | - | 0.9057 | 90.57% |
| CYP inhibitory promiscuity | - | 0.6828 | 68.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9084 | 90.84% |
| Eye irritation | + | 0.7384 | 73.84% |
| Skin irritation | + | 0.6607 | 66.07% |
| Skin corrosion | - | 0.8471 | 84.71% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7139 | 71.39% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6065 | 60.65% |
| skin sensitisation | - | 0.5788 | 57.88% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7843 | 78.43% |
| Acute Oral Toxicity (c) | III | 0.7812 | 78.12% |
| Estrogen receptor binding | - | 0.5700 | 57.00% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | - | 0.5061 | 50.61% |
| Aromatase binding | - | 0.6864 | 68.64% |
| PPAR gamma | - | 0.6305 | 63.05% |
| Honey bee toxicity | - | 0.9508 | 95.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9350 | 93.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.24% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.50% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.90% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.70% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.67% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815536 |
| LOTUS | LTS0210532 |
| wikiData | Q104179971 |