Hippochromin A Diacetate
| Internal ID | e8f972e9-f562-40d3-b81d-917697e3f313 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | [(2S)-5-acetyloxy-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-8-methoxy-2-methylchromen-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O6/c1-16-9-8-11-25(5,17(16)2)13-14-26(6)12-10-20-23(31-19(4)28)22(30-18(3)27)15-21(29-7)24(20)32-26/h10,12,15-16H,2,8-9,11,13-14H2,1,3-7H3/t16-,25-,26-/m1/s1 |
| InChI Key | VIWZZKKKJAUOHO-KNYXRDEQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| ((2S)-5-acetyloxy-2-(2-((1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl)ethyl)-8-methoxy-2-methylchromen-6-yl) acetate |
| [(2S)-5-acetyloxy-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-8-methoxy-2-methylchromen-6-yl] acetate |
| RefChem:146446 |
| CHEMBL470686 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5153 | 51.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7012 | 70.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8067 | 80.67% |
| OATP1B3 inhibitior | + | 0.8451 | 84.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | + | 0.8148 | 81.48% |
| P-glycoprotein substrate | - | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.6596 | 65.96% |
| CYP2C9 inhibition | - | 0.9173 | 91.73% |
| CYP2C19 inhibition | - | 0.5307 | 53.07% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | + | 0.5986 | 59.86% |
| CYP2C8 inhibition | + | 0.6412 | 64.12% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7310 | 73.10% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | - | 0.7109 | 71.09% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7267 | 72.67% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8265 | 82.65% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8205 | 82.05% |
| Acute Oral Toxicity (c) | III | 0.3982 | 39.82% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | + | 0.7114 | 71.14% |
| Thyroid receptor binding | + | 0.6821 | 68.21% |
| Glucocorticoid receptor binding | + | 0.7000 | 70.00% |
| Aromatase binding | + | 0.7745 | 77.45% |
| PPAR gamma | + | 0.6610 | 66.10% |
| Honey bee toxicity | - | 0.6803 | 68.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6496 | 64.96% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.70% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.39% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.21% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.00% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.02% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.38% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.10% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.65% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.73% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.56% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.34% | 89.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.13% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10456037 |
| LOTUS | LTS0120061 |
| wikiData | Q105287070 |