Hyafurone B
| Internal ID | 5c991ea4-8cd1-472a-932a-941f108b4184 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-[(1E,5Z,7E,9E,11E)-4,14-dihydroxy-9,13,15-trimethyl-17-phenylheptadeca-1,5,7,9,11-pentaenyl]-2-hydroxy-2,4-dimethylfuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O5/c1-23(14-11-15-24(2)30(34)25(3)21-22-27-16-7-6-8-17-27)13-9-10-18-28(33)19-12-20-29-26(4)31(35)32(5,36)37-29/h6-18,20,24-25,28,30,33-34,36H,19,21-22H2,1-5H3/b13-9+,15-11+,18-10-,20-12+,23-14+ |
| InChI Key | FILRKGABSWNNBZ-XIQAFSPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| CHEMBL3289435 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9435 | 94.35% |
| Caco-2 | - | 0.7794 | 77.94% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6499 | 64.99% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.7790 | 77.90% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | + | 0.7595 | 75.95% |
| P-glycoprotein substrate | + | 0.5672 | 56.72% |
| CYP3A4 substrate | + | 0.6967 | 69.67% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.5439 | 54.39% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.6416 | 64.16% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.6978 | 69.78% |
| CYP2C8 inhibition | + | 0.5815 | 58.15% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | + | 0.5102 | 51.02% |
| Skin corrosion | - | 0.8822 | 88.22% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8608 | 86.08% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7449 | 74.49% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.4042 | 40.42% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | + | 0.7223 | 72.23% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 98.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.45% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.99% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.27% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.13% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.13% | 96.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.04% | 93.31% |
| CHEMBL240 | Q12809 | HERG | 83.68% | 89.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.26% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.70% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.64% | 99.17% |
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 | 90681739 |
| LOTUS | LTS0054064 |
| wikiData | Q77421078 |