[(2R,3S)-3-[(1R,2R,4aS,8aS)-1-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-acetyloxy-2,3-dihydrofuran-4-yl]methyl acetate
| Internal ID | fa0909eb-edbe-4482-83f2-bd5862a5834c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2R,3S)-3-[(1R,2R,4aS,8aS)-1-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-acetyloxy-2,3-dihydrofuran-4-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-15(26)28-13-17-14-29-21(30-16(2)27)20(17)24(6)11-8-18-22(3,4)9-7-10-23(18,5)19(24)12-25/h12,14,18-21H,7-11,13H2,1-6H3/t18-,19+,20-,21+,23-,24+/m0/s1 |
| InChI Key | DZBCZSZEQBKIOE-SQPSSPNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R,3S)-3-[(1R,2R,4aS,8aS)-1-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-acetyloxy-2,3-dihydrofuran-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a1baa5a0-86fe-11ee-a6c1-21260f0383a8.jpg "2D Structure of [(2R,3S)-3-[(1R,2R,4aS,8aS)-1-formyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]-2-acetyloxy-2,3-dihydrofuran-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5240 | 52.40% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7851 | 78.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | + | 0.8363 | 83.63% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9771 | 97.71% |
| P-glycoprotein inhibitior | + | 0.7652 | 76.52% |
| P-glycoprotein substrate | - | 0.8184 | 81.84% |
| CYP3A4 substrate | + | 0.6758 | 67.58% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.5090 | 50.90% |
| CYP2C19 inhibition | - | 0.6721 | 67.21% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.6471 | 64.71% |
| CYP2C8 inhibition | + | 0.6251 | 62.51% |
| CYP inhibitory promiscuity | - | 0.5294 | 52.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.6388 | 63.88% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6872 | 68.72% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6702 | 67.02% |
| skin sensitisation | - | 0.8039 | 80.39% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7014 | 70.14% |
| Acute Oral Toxicity (c) | III | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8310 | 83.10% |
| Androgen receptor binding | + | 0.6272 | 62.72% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.8032 | 80.32% |
| Aromatase binding | + | 0.6565 | 65.65% |
| PPAR gamma | + | 0.6696 | 66.96% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| 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 | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.35% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.10% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
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 | 10788271 |
| LOTUS | LTS0201878 |
| wikiData | Q104991697 |