Marginatone
| Internal ID | baf955ff-ecc9-4f4a-ade3-a64262bea131 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-4,5,5a,7,8,9,9b,10-octahydronaphtho[1,2-g][1]benzofuran-11-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(=O)C4=C3OC=C4)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)C4=C3OC=C4)C)(C)C |
| InChI | InChI=1S/C20H28O2/c1-18(2)8-5-9-19(3)15(18)6-10-20(4)16(19)12-14(21)13-7-11-22-17(13)20/h7,11,15-16H,5-6,8-10,12H2,1-4H3/t15-,16+,19-,20+/m0/s1 |
| InChI Key | FTDARKDISPGDGI-ACZWYYKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-4,5,5a,7,8,9,9b,10-octahydronaphtho(1,2-g)(1)benzofuran-11-one |
| (3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-4,5,5a,7,8,9,9b,10-octahydronaphtho[1,2-g][1]benzofuran-11-one |
| RefChem:155803 |
| SCHEMBL30553772 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8583 | 85.83% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5536 | 55.36% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5900 | 59.00% |
| P-glycoprotein inhibitior | - | 0.6952 | 69.52% |
| P-glycoprotein substrate | - | 0.9245 | 92.45% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | + | 0.6159 | 61.59% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.9092 | 90.92% |
| CYP2C9 inhibition | - | 0.6465 | 64.65% |
| CYP2C19 inhibition | + | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.6636 | 66.36% |
| CYP2C8 inhibition | - | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | - | 0.8945 | 89.45% |
| Skin irritation | - | 0.6892 | 68.92% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7664 | 76.64% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.6511 | 65.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.7148 | 71.48% |
| Estrogen receptor binding | + | 0.7190 | 71.90% |
| Androgen receptor binding | - | 0.4820 | 48.20% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | + | 0.5420 | 54.20% |
| Aromatase binding | + | 0.7405 | 74.05% |
| PPAR gamma | + | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.96% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.07% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.76% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.47% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.61% | 99.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.24% | 99.23% |
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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| PubChem | 11426570 |
| LOTUS | LTS0124227 |
| wikiData | Q105000985 |