(3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol
| Internal ID | f8b9c80b-38cf-4a7f-bb6a-cf136f6db374 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3aR,5Z,7aS)-5-(2-hydroxyethylidene)-6-(hydroxymethyl)-2,2-dimethyl-4-methylidene-3,7a-dihydro-1H-inden-3a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10-13(4-5-16)11(8-17)6-12-7-14(2,3)9-15(10,12)18/h4,6,12,16-18H,1,5,7-9H2,2-3H3/b13-4+/t12-,15+/m1/s1 |
| InChI Key | PWPBVGHHCQDLPF-PCXDYHTOSA-N |
| Popularity | 0 references 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 | 0.00 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6381 | 63.81% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8033 | 80.33% |
| P-glycoprotein inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.7682 | 76.82% |
| CYP3A4 substrate | + | 0.5452 | 54.52% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.8849 | 88.49% |
| CYP2C19 inhibition | - | 0.7793 | 77.93% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | - | 0.7655 | 76.55% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9013 | 90.13% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.6343 | 63.43% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5251 | 52.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6088 | 60.88% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8180 | 81.80% |
| Acute Oral Toxicity (c) | III | 0.6543 | 65.43% |
| Estrogen receptor binding | - | 0.6544 | 65.44% |
| Androgen receptor binding | - | 0.5600 | 56.00% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.5485 | 54.85% |
| Aromatase binding | - | 0.6663 | 66.63% |
| PPAR gamma | + | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.8795 | 87.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 97.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.01% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.58% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.77% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.33% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14565867 |
| LOTUS | LTS0046687 |
| wikiData | Q105215936 |