Howiinol A
| Internal ID | cd611bee-6447-4da1-b451-7fea161a0f48 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1 |
| InChI Key | HCJURVKKVSCZRL-VTWBULIDSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 190848-69-2 |
| [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate |
| CHEMBL1170578 |
| D-xylo-Hept-2-enonic acid, 2,3-dideoxy-7-C-phenyl-, delta-lactone, 7-((2E)-3-phenyl-2-propenoate), (7R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6595 | 65.95% |
| Caco-2 | - | 0.8310 | 83.10% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7231 | 72.31% |
| P-glycoprotein inhibitior | - | 0.6673 | 66.73% |
| P-glycoprotein substrate | - | 0.8341 | 83.41% |
| CYP3A4 substrate | + | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.7676 | 76.76% |
| CYP2C9 inhibition | - | 0.7810 | 78.10% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.9348 | 93.48% |
| CYP2C8 inhibition | - | 0.7162 | 71.62% |
| CYP inhibitory promiscuity | - | 0.6606 | 66.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.6090 | 60.90% |
| Skin irritation | - | 0.6681 | 66.81% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5233 | 52.33% |
| skin sensitisation | - | 0.7956 | 79.56% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.5517 | 55.17% |
| Estrogen receptor binding | + | 0.5294 | 52.94% |
| Androgen receptor binding | - | 0.5898 | 58.98% |
| Thyroid receptor binding | - | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | - | 0.7070 | 70.70% |
| Aromatase binding | - | 0.7496 | 74.96% |
| PPAR gamma | + | 0.5390 | 53.90% |
| Honey bee toxicity | - | 0.7372 | 73.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9536 | 95.36% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.58% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.45% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.04% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.25% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.35% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.90% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.73% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.07% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.75% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.04% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.83% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.61% | 93.56% |
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 | 6440329 |
| LOTUS | LTS0242667 |
| wikiData | Q104399434 |