3-[5a,8a-Dimethyl-6-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
| Internal ID | ad67dbf3-0441-4432-b370-703120fe8b14 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3-[5a,8a-dimethyl-6-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzofuran-3a-yl]propanoic acid |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC5C4(COC5)CCC(=O)O)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CC=C4C3=CCC5C4(COC5)CCC(=O)O)C)C |
| InChI | InChI=1S/C28H38O5/c1-17-5-8-23(33-25(17)31)18(2)20-9-12-27(4)21-7-6-19-15-32-16-28(19,14-11-24(29)30)22(21)10-13-26(20,27)3/h5,7,10,18-20,23H,6,8-9,11-16H2,1-4H3,(H,29,30) |
| InChI Key | BTNCFAHIQWSSRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[5a,8a-Dimethyl-6-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzofuran-3a-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/54539b50-858c-11ee-93af-a1e8e86c2efa.jpg "2D Structure of 3-[5a,8a-Dimethyl-6-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzofuran-3a-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.5577 | 55.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8418 | 84.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5021 | 50.21% |
| BSEP inhibitior | + | 0.9373 | 93.73% |
| P-glycoprotein inhibitior | + | 0.7963 | 79.63% |
| P-glycoprotein substrate | + | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9137 | 91.37% |
| CYP3A4 inhibition | - | 0.6508 | 65.08% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9541 | 95.41% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9383 | 93.83% |
| CYP2C8 inhibition | + | 0.5642 | 56.42% |
| CYP inhibitory promiscuity | - | 0.9808 | 98.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5106 | 51.06% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.5275 | 52.75% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.5944 | 59.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6817 | 68.17% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | + | 0.8554 | 85.54% |
| Aromatase binding | + | 0.7528 | 75.28% |
| PPAR gamma | + | 0.5956 | 59.56% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.29% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.97% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.44% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.13% | 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 | 163058570 |
| LOTUS | LTS0184015 |
| wikiData | Q103817000 |