Halawanone B
| Internal ID | 9288357f-613b-49a6-a8b5-64c682d9bbda |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones |
| IUPAC Name | (11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),5,9-tetraene-4,7,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O9/c1-7-17-11(22-15(29-7)6-16(25)31-22)3-9-12(23)4-10(20(27)18(9)21(17)28)14-5-13(24)19(26)8(2)30-14/h3-4,7-8,13-15,22,24,28H,5-6H2,1-2H3/t7-,8-,13-,14-,15-,22-/m1/s1 |
| InChI Key | YGVMUNHDZVDGIR-FEHICGGUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O9 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL29884306 |
| CHEBI:223136 |
| DTXSID601099882 |
| 213547-26-3 |
| (11R,15R,17R)-2-hydroxy-5-[(2R,4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),5,9-tetraene-4,7,13-trione |
| 2H-Furo[3,2-b]naphtho[2,3-d]pyran-2,7,10-trione, 8-(2,6-dideoxy-I(2)-D-threo-hexopyranos-4-ulos-1-yl)-3,3a,5,11b-tetrahydro-6-hydroxy-5-methyl-, (3aR,5R,11bR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.7249 | 72.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8113 | 81.13% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein substrate | - | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 0.7869 | 78.69% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.6111 | 61.11% |
| CYP2C9 inhibition | + | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.7531 | 75.31% |
| CYP2C8 inhibition | + | 0.4907 | 49.07% |
| CYP inhibitory promiscuity | - | 0.5286 | 52.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5963 | 59.63% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | + | 0.7628 | 76.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7046 | 70.46% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7092 | 70.92% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | I | 0.3261 | 32.61% |
| Estrogen receptor binding | + | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.7656 | 76.56% |
| Thyroid receptor binding | - | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | + | 0.8379 | 83.79% |
| Aromatase binding | - | 0.6263 | 62.63% |
| PPAR gamma | + | 0.5454 | 54.54% |
| Honey bee toxicity | - | 0.8512 | 85.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9615 | 96.15% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.92% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.05% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.20% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.45% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.75% | 95.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.20% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
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 | 10477650 |
| LOTUS | LTS0157850 |
| wikiData | Q77572228 |