[(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate
| Internal ID | 5912a635-954f-4972-9177-dea5c99700d2 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C(=C)CCC2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H](C(=C)CC[C@@]2(C1(C)C)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| InChI | InChI=1S/C27H34O5/c1-17-11-14-27(6)25(3,4)23(31-18(2)28)12-13-26(27,5)21(17)16-30-20-9-7-19-8-10-24(29)32-22(19)15-20/h7-10,15,21,23H,1,11-14,16H2,2-6H3/t21-,23-,26+,27+/m0/s1 |
| InChI Key | FKTIVUFKTFDYDD-KNSGPAFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H34O5 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/215366f0-85d8-11ee-a32e-e17aa8126db9.jpg "2D Structure of [(2S,4aR,5S,8aS)-1,1,4a,8a-tetramethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,7,8-hexahydronaphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8200 | 82.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7555 | 75.55% |
| OATP1B3 inhibitior | - | 0.2399 | 23.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | + | 0.7692 | 76.92% |
| P-glycoprotein substrate | - | 0.7028 | 70.28% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | + | 0.6093 | 60.93% |
| CYP2C9 inhibition | + | 0.5224 | 52.24% |
| CYP2C19 inhibition | + | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | + | 0.8268 | 82.68% |
| CYP2C8 inhibition | + | 0.6089 | 60.89% |
| CYP inhibitory promiscuity | - | 0.6093 | 60.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6711 | 67.11% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.7362 | 73.62% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9257 | 92.57% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7827 | 78.27% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8285 | 82.85% |
| Acute Oral Toxicity (c) | III | 0.5993 | 59.93% |
| Estrogen receptor binding | + | 0.7594 | 75.94% |
| Androgen receptor binding | + | 0.8202 | 82.02% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | + | 0.7816 | 78.16% |
| PPAR gamma | + | 0.6799 | 67.99% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.03% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.54% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.79% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.34% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.68% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.65% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.47% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.10% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.97% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.52% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.68% | 95.56% |
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 | 46883036 |
| LOTUS | LTS0246956 |
| wikiData | Q104996776 |