Neovasipyrone A
| Internal ID | 5b6e6e56-97ee-4c7b-b854-20c698b7ac7d |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(E,5R,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one |
| SMILES (Canonical) | CCC(C)C(C(=CC(C)(C1=C(C(=C(C(=O)O1)C)O)CO)O)C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H](/C(=C/C(C)(C1=C(C(=C(C(=O)O1)C)O)CO)O)/C)O |
| InChI | InChI=1S/C17H26O6/c1-6-9(2)13(19)10(3)7-17(5,22)15-12(8-18)14(20)11(4)16(21)23-15/h7,9,13,18-20,22H,6,8H2,1-5H3/b10-7+/t9-,13+,17?/m0/s1 |
| InChI Key | HVGOTNBMFWSXLX-QEVDWSPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O6 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 6-[(E,5R,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one |
| 6-((E,2S,5R,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl)-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one |
| 6-((E,5R,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl)-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one |
| 6-[(E,2S,5R,6S)-2,5-dihydroxy-4,6-dimethyloct-3-en-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methylpyran-2-one |
| RefChem:165431 |
| CHEBI:214170 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8451 | 84.51% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.7166 | 71.66% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5992 | 59.92% |
| P-glycoprotein inhibitior | - | 0.8401 | 84.01% |
| P-glycoprotein substrate | - | 0.6387 | 63.87% |
| CYP3A4 substrate | + | 0.5347 | 53.47% |
| CYP2C9 substrate | + | 0.6593 | 65.93% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.7170 | 71.70% |
| CYP2C9 inhibition | - | 0.5071 | 50.71% |
| CYP2C19 inhibition | - | 0.5069 | 50.69% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | + | 0.5234 | 52.34% |
| CYP2C8 inhibition | - | 0.7987 | 79.87% |
| CYP inhibitory promiscuity | + | 0.5360 | 53.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6584 | 65.84% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8640 | 86.40% |
| Skin irritation | - | 0.7474 | 74.74% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4315 | 43.15% |
| Micronuclear | - | 0.6519 | 65.19% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.6844 | 68.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.6389 | 63.89% |
| Estrogen receptor binding | + | 0.5884 | 58.84% |
| Androgen receptor binding | - | 0.5218 | 52.18% |
| Thyroid receptor binding | + | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.7204 | 72.04% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | + | 0.7487 | 74.87% |
| Honey bee toxicity | - | 0.9101 | 91.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9524 | 95.24% |
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 | 98.26% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.31% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.05% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.12% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.72% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.59% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.51% | 99.43% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.69% | 93.65% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.84% | 96.90% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.13% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.36% | 100.00% |
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 | 139585995 |
| LOTUS | LTS0204180 |
| wikiData | Q77496553 |