(2S,3Z,3aS,4S,7aR)-3-ethylidene-7-methylidene-4-propan-2-yl-2,3a,4,5,6,7a-hexahydro-1H-inden-2-ol
| Internal ID | 6d2efb06-0fa1-4e70-b5e9-df56b4b84f57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2S,3Z,3aS,4S,7aR)-3-ethylidene-7-methylidene-4-propan-2-yl-2,3a,4,5,6,7a-hexahydro-1H-inden-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h5,9,12-16H,4,6-8H2,1-3H3/b11-5+/t12-,13-,14-,15-/m0/s1 |
| InChI Key | CYRJURSLHWHHQL-UYSIWGORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7058 | 70.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5561 | 55.61% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.7925 | 79.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.7558 | 75.58% |
| CYP3A4 substrate | - | 0.5266 | 52.66% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | + | 0.3479 | 34.79% |
| CYP3A4 inhibition | - | 0.8923 | 89.23% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.7379 | 73.79% |
| CYP2C8 inhibition | - | 0.9006 | 90.06% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6426 | 64.26% |
| Eye corrosion | - | 0.9382 | 93.82% |
| Eye irritation | - | 0.5117 | 51.17% |
| Skin irritation | + | 0.6981 | 69.81% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4356 | 43.56% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7742 | 77.42% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6698 | 66.98% |
| Acute Oral Toxicity (c) | III | 0.4925 | 49.25% |
| Estrogen receptor binding | - | 0.8089 | 80.89% |
| Androgen receptor binding | + | 0.6809 | 68.09% |
| Thyroid receptor binding | - | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | - | 0.7078 | 70.78% |
| Aromatase binding | - | 0.8890 | 88.90% |
| PPAR gamma | - | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.8649 | 86.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.76% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.15% | 97.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.71% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.21% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.22% | 95.58% |
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 | 14414549 |
| LOTUS | LTS0067877 |
| wikiData | Q104972512 |