(3aR,4S,5S)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol
| Internal ID | 70f14014-be84-40d6-bf62-1f2c708fb72e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aR,4S,5S)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol |
| SMILES (Canonical) | CC1CCC2C(=CCC2(C1(CCC(C)(C=C)O)O)C)C(C)(C)OO |
| SMILES (Isomeric) | C[C@H]1CCC2C(=CC[C@]2([C@@]1(CC[C@](C)(C=C)O)O)C)C(C)(C)OO |
| InChI | InChI=1S/C20H34O4/c1-7-18(5,21)12-13-20(22)14(2)8-9-16-15(17(3,4)24-23)10-11-19(16,20)6/h7,10,14,16,21-23H,1,8-9,11-13H2,2-6H3/t14-,16?,18-,19+,20-/m0/s1 |
| InChI Key | UZFSKYTVNZVLCY-PXWCZTGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3aR,4S,5S)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e8f829b0-85f6-11ee-9fa1-592f4ba1512d.jpg "2D Structure of (3aR,4S,5S)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.7389 | 73.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5511 | 55.11% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.8742 | 87.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5873 | 58.73% |
| P-glycoprotein inhibitior | - | 0.8328 | 83.28% |
| P-glycoprotein substrate | - | 0.7346 | 73.46% |
| CYP3A4 substrate | + | 0.6031 | 60.31% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7663 | 76.63% |
| CYP3A4 inhibition | - | 0.6396 | 63.96% |
| CYP2C9 inhibition | - | 0.8066 | 80.66% |
| CYP2C19 inhibition | - | 0.8066 | 80.66% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | + | 0.5181 | 51.81% |
| CYP inhibitory promiscuity | - | 0.6984 | 69.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6718 | 67.18% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.6187 | 61.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6581 | 65.81% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.6333 | 63.33% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8630 | 86.30% |
| Acute Oral Toxicity (c) | III | 0.4865 | 48.65% |
| Estrogen receptor binding | + | 0.6332 | 63.32% |
| Androgen receptor binding | + | 0.5891 | 58.91% |
| Thyroid receptor binding | + | 0.7207 | 72.07% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.7078 | 70.78% |
| PPAR gamma | - | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.87% | 97.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.63% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.76% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.48% | 99.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.64% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
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 | 163003839 |
| LOTUS | LTS0034121 |
| wikiData | Q105282168 |