7-[[(1R,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]chromen-2-one
| Internal ID | 1b477151-77f3-4dca-8896-d7bbfb2bc452 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(1R,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O4/c1-15-5-9-18-19(10-11-21(25)23(18,2)3)24(15,4)14-27-17-8-6-16-7-12-22(26)28-20(16)13-17/h6-9,12-13,15,19,21,25H,5,10-11,14H2,1-4H3/t15-,19-,21+,24-/m1/s1 |
| InChI Key | LTXNTWWWHIQHCN-FUKWJPFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-[[(1R,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c23183d0-8589-11ee-80cf-997eb4d55516.jpg "2D Structure of 7-[[(1R,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methoxy]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5483 | 54.83% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8536 | 85.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.8532 | 85.32% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8026 | 80.26% |
| BSEP inhibitior | + | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | + | 0.6584 | 65.84% |
| P-glycoprotein substrate | - | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8040 | 80.40% |
| CYP3A4 inhibition | - | 0.5407 | 54.07% |
| CYP2C9 inhibition | + | 0.5206 | 52.06% |
| CYP2C19 inhibition | + | 0.5575 | 55.75% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | + | 0.7504 | 75.04% |
| CYP2C8 inhibition | + | 0.4764 | 47.64% |
| CYP inhibitory promiscuity | - | 0.8277 | 82.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.7261 | 72.61% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8782 | 87.82% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5641 | 56.41% |
| skin sensitisation | - | 0.8189 | 81.89% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8035 | 80.35% |
| Acute Oral Toxicity (c) | III | 0.4412 | 44.12% |
| Estrogen receptor binding | + | 0.8871 | 88.71% |
| Androgen receptor binding | + | 0.7667 | 76.67% |
| Thyroid receptor binding | + | 0.7554 | 75.54% |
| Glucocorticoid receptor binding | + | 0.7004 | 70.04% |
| Aromatase binding | + | 0.7556 | 75.56% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| 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 | 98.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.22% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.82% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.97% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.46% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.09% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.46% | 90.71% |
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 | 102272641 |
| LOTUS | LTS0044146 |
| wikiData | Q105157258 |