2-[[(2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3,6-dihydroxybenzaldehyde
| Internal ID | 6fdeca04-e829-4f6c-804c-4c5ed4486220 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 2-[[(2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3,6-dihydroxybenzaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CC3=C(C=CC(=C3C=O)O)O)(C)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC(C1CC[C@@](C2CC3=C(C=CC(=C3C=O)O)O)(C)O)(C)C |
| InChI | InChI=1S/C22H32O4/c1-20(2)9-5-10-21(3)18(20)8-11-22(4,26)19(21)12-14-15(13-23)17(25)7-6-16(14)24/h6-7,13,18-19,24-26H,5,8-12H2,1-4H3/t18?,19?,21-,22+/m0/s1 |
| InChI Key | ASIYDTZMRHYFMC-IJZHQTRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[[(2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3,6-dihydroxybenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d055f8e0-856a-11ee-9300-d517330e7e93.jpg "2D Structure of 2-[[(2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3,6-dihydroxybenzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6722 | 67.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8751 | 87.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7906 | 79.06% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6149 | 61.49% |
| P-glycoprotein inhibitior | - | 0.7703 | 77.03% |
| P-glycoprotein substrate | - | 0.8778 | 87.78% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8201 | 82.01% |
| CYP3A4 inhibition | - | 0.6821 | 68.21% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | + | 0.6700 | 67.00% |
| CYP2C8 inhibition | + | 0.4831 | 48.31% |
| CYP inhibitory promiscuity | - | 0.8707 | 87.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8589 | 85.89% |
| Skin irritation | - | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7204 | 72.04% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6148 | 61.48% |
| skin sensitisation | - | 0.8053 | 80.53% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | + | 0.9012 | 90.12% |
| Androgen receptor binding | + | 0.5922 | 59.22% |
| Thyroid receptor binding | + | 0.8089 | 80.89% |
| Glucocorticoid receptor binding | + | 0.8033 | 80.33% |
| Aromatase binding | + | 0.8109 | 81.09% |
| PPAR gamma | + | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.11% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.87% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.69% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.82% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.81% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 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 | 163189719 |
| LOTUS | LTS0124310 |
| wikiData | Q104917865 |