Aurafuron B
| Internal ID | d69d5e7f-0775-4145-9c53-c8b4337b779a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one |
| SMILES (Canonical) | CC1=C(OC(C1=O)(C)O)C=CC=CC=CC(C)C(C(=CCC(C)C)C)O |
| SMILES (Isomeric) | CC1=C(OC(C1=O)(C)O)/C=C/C=C\C=C\[C@@H](C)[C@H](/C(=C/CC(C)C)/C)O |
| InChI | InChI=1S/C22H32O4/c1-15(2)13-14-17(4)20(23)16(3)11-9-7-8-10-12-19-18(5)21(24)22(6,25)26-19/h7-12,14-16,20,23,25H,13H2,1-6H3/b8-7-,11-9+,12-10+,17-14+/t16-,20-,22?/m1/s1 |
| InChI Key | CEFLFJSAQJIEGR-HCPLIJRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 2-hydroxy-5-[(1E,3Z,5E,7R,8R,9E)-8-hydroxy-7,9,12-trimethyltrideca-1,3,5,9-tetraenyl]-2,4-dimethylfuran-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9148 | 91.48% |
| Caco-2 | + | 0.5975 | 59.75% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9116 | 91.16% |
| P-glycoprotein inhibitior | - | 0.4943 | 49.43% |
| P-glycoprotein substrate | - | 0.7727 | 77.27% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.8107 | 81.07% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9063 | 90.63% |
| CYP2C9 inhibition | - | 0.7747 | 77.47% |
| CYP2C19 inhibition | - | 0.7132 | 71.32% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.7672 | 76.72% |
| CYP2C8 inhibition | - | 0.7070 | 70.70% |
| CYP inhibitory promiscuity | - | 0.6566 | 65.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.4994 | 49.94% |
| Eye corrosion | - | 0.9537 | 95.37% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.5580 | 55.80% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8513 | 85.13% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5749 | 57.49% |
| skin sensitisation | - | 0.6191 | 61.91% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6564 | 65.64% |
| Acute Oral Toxicity (c) | III | 0.4745 | 47.45% |
| Estrogen receptor binding | + | 0.7550 | 75.50% |
| Androgen receptor binding | - | 0.6068 | 60.68% |
| Thyroid receptor binding | + | 0.7342 | 73.42% |
| Glucocorticoid receptor binding | - | 0.5339 | 53.39% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.5238 | 52.38% |
| Honey bee toxicity | - | 0.8976 | 89.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.27% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.36% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.64% | 97.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.17% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.09% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11279879 |
| LOTUS | LTS0057971 |
| wikiData | Q77281225 |