[(1S,3S,4R,4aR,7R,8R,8aS)-8-ethoxy-3,7-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
| Internal ID | b16dff48-6ad3-4df5-8542-ce982b3072ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3S,4R,4aR,7R,8R,8aS)-8-ethoxy-3,7-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate |
| SMILES (Canonical) | CCOC1(C(CCC2C1(C(CC(C2(C)C=CC3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)C)O)C |
| SMILES (Isomeric) | CCO[C@]1([C@@H](CC[C@H]2[C@]1([C@H](C[C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)C)O)C |
| InChI | InChI=1S/C29H38O7/c1-6-35-29(5)22(30)13-12-21-26(2,15-14-19-16-24(31)34-18-19)27(3,33)17-23(28(21,29)4)36-25(32)20-10-8-7-9-11-20/h7-11,14-16,21-23,30,33H,6,12-13,17-18H2,1-5H3/b15-14+/t21-,22-,23+,26-,27+,28+,29+/m1/s1 |
| InChI Key | MXKOACMDOWPKFA-DUTAQRAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4R,4aR,7R,8R,8aS)-8-ethoxy-3,7-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/96d91320-87a0-11ee-808a-87a74b865197.jpg "2D Structure of [(1S,3S,4R,4aR,7R,8R,8aS)-8-ethoxy-3,7-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.6509 | 65.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7563 | 75.63% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.8411 | 84.11% |
| P-glycoprotein substrate | + | 0.5858 | 58.58% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | + | 0.5653 | 56.53% |
| CYP2C9 inhibition | - | 0.6860 | 68.60% |
| CYP2C19 inhibition | - | 0.7498 | 74.98% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | + | 0.7348 | 73.48% |
| CYP inhibitory promiscuity | - | 0.6970 | 69.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5078 | 50.78% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | + | 0.5139 | 51.39% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7377 | 73.77% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7001 | 70.01% |
| Acute Oral Toxicity (c) | III | 0.4038 | 40.38% |
| Estrogen receptor binding | + | 0.8443 | 84.43% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | + | 0.8383 | 83.83% |
| Aromatase binding | + | 0.8072 | 80.72% |
| PPAR gamma | + | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.8255 | 82.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.69% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.79% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 87.39% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.26% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.65% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.73% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.63% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.58% | 98.75% |
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 | 14336514 |
| LOTUS | LTS0257103 |
| wikiData | Q105174276 |