(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
| Internal ID | 7d35353c-8a96-4a05-bc58-79da69cbd103 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-18,21,24-27,29-30H,3,7-8,10,12-16H2,1-2,4-6H3/t21?,24-,25+,26-,27+,28+/m0/s1 |
| InChI Key | GKFHBWBDOADOEV-QEYRBAEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/379bcb40-82d3-11ee-846b-11d4867b4f96.jpg "2D Structure of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5531 | 55.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.8527 | 85.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7568 | 75.68% |
| P-glycoprotein inhibitior | - | 0.4436 | 44.36% |
| P-glycoprotein substrate | + | 0.6176 | 61.76% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 0.5538 | 55.38% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | - | 0.7349 | 73.49% |
| CYP2C9 inhibition | - | 0.8474 | 84.74% |
| CYP2C19 inhibition | - | 0.5283 | 52.83% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | + | 0.5946 | 59.46% |
| CYP2C8 inhibition | + | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | + | 0.6946 | 69.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5972 | 59.72% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | - | 0.6238 | 62.38% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8179 | 81.79% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.6208 | 62.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9356 | 93.56% |
| Acute Oral Toxicity (c) | III | 0.5318 | 53.18% |
| Estrogen receptor binding | + | 0.8645 | 86.45% |
| Androgen receptor binding | + | 0.8002 | 80.02% |
| Thyroid receptor binding | + | 0.7664 | 76.64% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.6471 | 64.71% |
| Honey bee toxicity | - | 0.8074 | 80.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.11% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 97.88% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.81% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.83% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.21% | 97.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.08% | 98.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.07% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.38% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.23% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.59% | 83.14% |
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 | 21773670 |
| LOTUS | LTS0271413 |
| wikiData | Q105009900 |