1-(hydroxymethyl)-5-methyl-3-(2-methylpropylidene)-2H-inden-1-ol
| Internal ID | 0930ccca-9712-4775-b5cb-702459b9a177 |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | 1-(hydroxymethyl)-5-methyl-3-(2-methylpropylidene)-2H-inden-1-ol |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(CC2=CC(C)C)(CO)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(CC2=CC(C)C)(CO)O |
| InChI | InChI=1S/C15H20O2/c1-10(2)6-12-8-15(17,9-16)14-5-4-11(3)7-13(12)14/h4-7,10,16-17H,8-9H2,1-3H3 |
| InChI Key | AKXHNODNODMVJN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8301 | 83.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6132 | 61.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6975 | 69.75% |
| P-glycoprotein inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein substrate | - | 0.7384 | 73.84% |
| CYP3A4 substrate | - | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7485 | 74.85% |
| CYP3A4 inhibition | - | 0.7100 | 71.00% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.6186 | 61.86% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | + | 0.5515 | 55.15% |
| CYP2C8 inhibition | - | 0.8933 | 89.33% |
| CYP inhibitory promiscuity | - | 0.6392 | 63.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6039 | 60.39% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.6255 | 62.55% |
| Skin irritation | - | 0.7173 | 71.73% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6135 | 61.35% |
| Micronuclear | - | 0.7209 | 72.09% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | + | 0.6190 | 61.90% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6233 | 62.33% |
| Acute Oral Toxicity (c) | III | 0.7021 | 70.21% |
| Estrogen receptor binding | - | 0.7380 | 73.80% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | - | 0.5255 | 52.55% |
| Aromatase binding | - | 0.7010 | 70.10% |
| PPAR gamma | - | 0.4946 | 49.46% |
| Honey bee toxicity | - | 0.9544 | 95.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6588 | 65.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.19% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.38% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.12% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.99% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.60% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
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 | 163061303 |
| LOTUS | LTS0134463 |
| wikiData | Q103816211 |