[5-Methyl-3-(2-methylpropylidene)inden-1-yl]methanol
| Internal ID | 70e11726-6561-47cd-9fb5-4746f17c8750 |
| Taxonomy | Benzenoids > Indenes and isoindenes |
| IUPAC Name | [5-methyl-3-(2-methylpropylidene)inden-1-yl]methanol |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(=CC2=CC(C)C)CO |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(=CC2=CC(C)C)CO |
| InChI | InChI=1S/C15H18O/c1-10(2)6-12-8-13(9-16)14-5-4-11(3)7-15(12)14/h4-8,10,16H,9H2,1-3H3 |
| InChI Key | RYMVRCNUFQDGOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [5-Methyl-3-(2-methylpropylidene)inden-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/5-methyl-3-2-methylpropylideneinden-1-ylmethanol.jpg "2D Structure of [5-Methyl-3-(2-methylpropylidene)inden-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8994 | 89.94% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5569 | 55.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6850 | 68.50% |
| P-glycoprotein inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein substrate | - | 0.8184 | 81.84% |
| CYP3A4 substrate | - | 0.6314 | 63.14% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7322 | 73.22% |
| CYP3A4 inhibition | - | 0.7444 | 74.44% |
| CYP2C9 inhibition | - | 0.7022 | 70.22% |
| CYP2C19 inhibition | + | 0.5326 | 53.26% |
| CYP2D6 inhibition | - | 0.7828 | 78.28% |
| CYP1A2 inhibition | + | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.8630 | 86.30% |
| CYP inhibitory promiscuity | + | 0.6264 | 62.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.8390 | 83.90% |
| Eye irritation | - | 0.5662 | 56.62% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8156 | 81.56% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8349 | 83.49% |
| Hepatotoxicity | + | 0.5451 | 54.51% |
| skin sensitisation | + | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.7696 | 76.96% |
| Estrogen receptor binding | - | 0.5529 | 55.29% |
| Androgen receptor binding | - | 0.5243 | 52.43% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | - | 0.5931 | 59.31% |
| Aromatase binding | - | 0.5127 | 51.27% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.9588 | 95.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 97.05% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.45% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.56% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.00% | 93.18% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.82% | 90.24% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 85.79% | 97.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.14% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.84% | 95.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.41% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.34% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163061206 |
| LOTUS | LTS0027130 |
| wikiData | Q104197068 |