1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2H-inden-5-ol
| Internal ID | c29abea2-5af1-4ce8-8456-bb50a666ac51 |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | 1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2H-inden-5-ol |
| SMILES (Canonical) | CC1=C(C=C2C(=C1CO)C(CC2(C)C)(C)CO)O |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1CO)C(CC2(C)C)(C)CO)O |
| InChI | InChI=1S/C15H22O3/c1-9-10(6-16)13-11(5-12(9)18)14(2,3)7-15(13,4)8-17/h5,16-18H,6-8H2,1-4H3 |
| InChI Key | LUTQJGAFKHCXLT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7203 | 72.03% |
| Blood Brain Barrier | + | 0.7385 | 73.85% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7139 | 71.39% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8052 | 80.52% |
| OATP1B3 inhibitior | + | 0.8567 | 85.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein substrate | - | 0.8242 | 82.42% |
| CYP3A4 substrate | - | 0.5152 | 51.52% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | + | 0.3802 | 38.02% |
| CYP3A4 inhibition | - | 0.7478 | 74.78% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.7055 | 70.55% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | + | 0.6457 | 64.57% |
| CYP2C8 inhibition | - | 0.8442 | 84.42% |
| CYP inhibitory promiscuity | - | 0.6476 | 64.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7713 | 77.13% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | + | 0.9172 | 91.72% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5767 | 57.67% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6822 | 68.22% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8639 | 86.39% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | - | 0.5169 | 51.69% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | - | 0.4834 | 48.34% |
| Aromatase binding | - | 0.6718 | 67.18% |
| PPAR gamma | - | 0.6041 | 60.41% |
| Honey bee toxicity | - | 0.9655 | 96.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 96.37% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.24% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.72% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.68% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.01% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.13% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.69% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.68% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815682 |
| LOTUS | LTS0059417 |
| wikiData | Q104171348 |