Hyapyrone B
| Internal ID | c9871001-defd-4898-a828-903b22123bdc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 4-hydroxy-6-[(7E,9E,11E)-14-hydroxy-9,13,15-trimethyl-17-phenylheptadeca-1,7,9,11-tetraenyl]-3,5-dimethylpyran-2-one |
| SMILES (Canonical) | CC1=C(OC(=O)C(=C1O)C)C=CCCCCC=CC(=CC=CC(C)C(C(C)CCC2=CC=CC=C2)O)C |
| SMILES (Isomeric) | CC1=C(OC(=O)C(=C1O)C)C=CCCCC/C=C/C(=C/C=C/C(C)C(C(C)CCC2=CC=CC=C2)O)/C |
| InChI | InChI=1S/C33H44O4/c1-24(17-15-18-25(2)31(34)26(3)22-23-29-19-12-10-13-20-29)16-11-8-6-7-9-14-21-30-27(4)32(35)28(5)33(36)37-30/h10-21,25-26,31,34-35H,6-9,22-23H2,1-5H3/b16-11+,18-15+,21-14?,24-17+ |
| InChI Key | GPQHHXQFVXQFFW-ONXHNEIISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O4 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| CHEBI:217588 |
| 4-hydroxy-6-[(7E,9E,11E)-14-hydroxy-9,13,15-trimethyl-17-phenylheptadeca-1,7,9,11-tetraenyl]-3,5-dimethylpyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.7215 | 72.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8148 | 81.48% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.7491 | 74.91% |
| OATP1B3 inhibitior | + | 0.8910 | 89.10% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | + | 0.8372 | 83.72% |
| P-glycoprotein substrate | + | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.6728 | 67.28% |
| CYP2C9 substrate | + | 0.6593 | 65.93% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.5098 | 50.98% |
| CYP2C9 inhibition | + | 0.5971 | 59.71% |
| CYP2C19 inhibition | + | 0.7466 | 74.66% |
| CYP2D6 inhibition | - | 0.7515 | 75.15% |
| CYP1A2 inhibition | + | 0.7265 | 72.65% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6597 | 65.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6826 | 68.26% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9124 | 91.24% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.7552 | 75.52% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9207 | 92.07% |
| Acute Oral Toxicity (c) | III | 0.4536 | 45.36% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.6935 | 69.35% |
| Thyroid receptor binding | + | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.7227 | 72.27% |
| Aromatase binding | + | 0.5185 | 51.85% |
| PPAR gamma | + | 0.6884 | 68.84% |
| Honey bee toxicity | - | 0.8225 | 82.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.45% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.31% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.61% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.40% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.27% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.67% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.14% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.05% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.04% | 90.71% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.83% | 92.51% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.19% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586181 |
| LOTUS | LTS0019521 |
| wikiData | Q105174387 |