Isoagatholactone
| Internal ID | b94b5c11-30fb-4ef8-b4e5-768daabd20d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC=C4C3COC4=O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@H]3COC4=O)C)(C)C |
| InChI | InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h6,14-16H,5,7-12H2,1-4H3/t14-,15+,16+,19+,20+/m1/s1 |
| InChI Key | DCFIJMVSAFTYKV-MWTROVGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho(2,1-e)(2)benzofuran-1-one |
| (3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one |
| RefChem:148982 |
| spongia-12-en-16-one |
| (3aS,3bR,9aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho(2,1-e)(2)benzofuran-1-one |
| CHEMBL465594 |
| SCHEMBL30274656 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8182 | 81.82% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5996 | 59.96% |
| P-glycoprotein inhibitior | - | 0.6412 | 64.12% |
| P-glycoprotein substrate | - | 0.9020 | 90.20% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.6973 | 69.73% |
| CYP2C19 inhibition | + | 0.6580 | 65.80% |
| CYP2D6 inhibition | - | 0.8584 | 85.84% |
| CYP1A2 inhibition | - | 0.6486 | 64.86% |
| CYP2C8 inhibition | - | 0.8222 | 82.22% |
| CYP inhibitory promiscuity | - | 0.7698 | 76.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5344 | 53.44% |
| Eye corrosion | - | 0.9628 | 96.28% |
| Eye irritation | - | 0.8910 | 89.10% |
| Skin irritation | - | 0.7049 | 70.49% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6746 | 67.46% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.5583 | 55.83% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4780 | 47.80% |
| Acute Oral Toxicity (c) | III | 0.7537 | 75.37% |
| Estrogen receptor binding | + | 0.7857 | 78.57% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.7573 | 75.73% |
| Aromatase binding | + | 0.7182 | 71.82% |
| PPAR gamma | + | 0.6503 | 65.03% |
| Honey bee toxicity | - | 0.8846 | 88.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 97.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.81% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.11% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.94% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.35% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.40% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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 | 11098690 |
| LOTUS | LTS0147352 |
| wikiData | Q104403430 |