Halawanone A
| Internal ID | c8bc3fb5-70d7-441b-a668-64da47b43410 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (11R,15R,17R)-17-ethyl-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),5,9-tetraene-4,7,13-trione |
| SMILES (Canonical) | CCC1C2=C(C3=C(C=C2C4C(O1)CC(=O)O4)C(=O)C=C(C3=O)C5CC(C(=O)C(O5)C)O)O |
| SMILES (Isomeric) | CC[C@@H]1C2=C(C3=C(C=C2[C@@H]4[C@H](O1)CC(=O)O4)C(=O)C=C(C3=O)[C@H]5C[C@H](C(=O)[C@H](O5)C)O)O |
| InChI | InChI=1S/C23H22O9/c1-3-14-18-11(23-16(31-14)7-17(26)32-23)4-9-12(24)5-10(21(28)19(9)22(18)29)15-6-13(25)20(27)8(2)30-15/h4-5,8,13-16,23,25,29H,3,6-7H2,1-2H3/t8-,13-,14-,15-,16-,23-/m1/s1 |
| InChI Key | VXCYZJAOJKUJMO-RBTFZBJXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O9 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (11R,15R,17R)-17-ethyl-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),5,9-tetraene-4,7,13-trione |
| (11R,15R,17R)-17-ethyl-2-hydroxy-5-((2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl)-12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1,3(8),5,9-tetraene-4,7,13-trione |
| RefChem:145025 |
| SCHEMBL29886089 |
| CHEBI:203222 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.7133 | 71.33% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8342 | 83.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7999 | 79.99% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6494 | 64.94% |
| P-glycoprotein inhibitior | - | 0.5108 | 51.08% |
| P-glycoprotein substrate | + | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.6519 | 65.19% |
| CYP2C9 substrate | - | 0.7869 | 78.69% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.5533 | 55.33% |
| CYP2C9 inhibition | + | 0.8268 | 82.68% |
| CYP2C19 inhibition | - | 0.5475 | 54.75% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.7291 | 72.91% |
| CYP2C8 inhibition | + | 0.5963 | 59.63% |
| CYP inhibitory promiscuity | + | 0.5732 | 57.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4887 | 48.87% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8906 | 89.06% |
| Skin irritation | - | 0.6969 | 69.69% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.7474 | 74.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6624 | 66.24% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | + | 0.5251 | 52.51% |
| skin sensitisation | - | 0.7495 | 74.95% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7289 | 72.89% |
| Acute Oral Toxicity (c) | I | 0.4520 | 45.20% |
| Estrogen receptor binding | + | 0.7601 | 76.01% |
| Androgen receptor binding | + | 0.7887 | 78.87% |
| Thyroid receptor binding | - | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | + | 0.8033 | 80.33% |
| Aromatase binding | - | 0.5955 | 59.55% |
| PPAR gamma | + | 0.5719 | 57.19% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 98.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.87% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.90% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.54% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.53% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.92% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.75% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.49% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.49% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10048979 |
| LOTUS | LTS0148287 |
| wikiData | Q77376220 |