Hawaiinolide E
| Internal ID | 15ed8f80-db9a-4808-ac72-ec7c35966aad |
| Taxonomy | Organoheterocyclic compounds > Lactones > Beta propiolactones |
| IUPAC Name | (1R,2S,4S,5S,6R,7R,10S,11S,14S)-5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,14]hexadecane-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O6/c1-5-19(24)10(2)11-8-14(22)20(25)17(3,12(11)9-13(19)21)7-6-15-18(20,4)16(23)26-15/h5,10-13,15,21,24-25H,1,6-9H2,2-4H3/t10-,11+,12+,13+,15+,17-,18-,19+,20+/m1/s1 |
| InChI Key | BZFNJWAIPRSWHD-BJWWUTLWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1R,2S,4S,5S,6R,7R,10S,11S,14S)-5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo(8.6.0.02,7.011,14)hexadecane-9,12-dione |
| (1R,2S,4S,5S,6R,7R,10S,11S,14S)-5-ethenyl-4,5,10-trihydroxy-1,6,11-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,14]hexadecane-9,12-dione |
| RefChem:145352 |
| CHEBI:213823 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9104 | 91.04% |
| Caco-2 | - | 0.6143 | 61.43% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6703 | 67.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.8411 | 84.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.8530 | 85.30% |
| P-glycoprotein inhibitior | - | 0.7789 | 77.89% |
| P-glycoprotein substrate | - | 0.6050 | 60.50% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | + | 0.5955 | 59.55% |
| CYP2C9 inhibition | - | 0.9012 | 90.12% |
| CYP2C19 inhibition | - | 0.7823 | 78.23% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.7329 | 73.29% |
| CYP2C8 inhibition | - | 0.6643 | 66.43% |
| CYP inhibitory promiscuity | - | 0.9935 | 99.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5302 | 53.02% |
| Skin corrosion | - | 0.8921 | 89.21% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4470 | 44.70% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5457 | 54.57% |
| Acute Oral Toxicity (c) | III | 0.4835 | 48.35% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5731 | 57.31% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.7189 | 71.89% |
| PPAR gamma | - | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.96% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.22% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.65% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.36% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.68% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.23% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.78% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.21% | 92.94% |
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 | 139588449 |
| LOTUS | LTS0120971 |
| wikiData | Q104950438 |