Kakkalidone
| Internal ID | 3a7e027c-f6cc-40ef-a4d7-f047e0255378 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1 |
| InChI Key | XKNZYDKRYPYTHS-ZVIVNLKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24O11 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| Irisolidone 7-O-glucoside |
| LMPK12050375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8350 | 83.50% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.6918 | 69.18% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6857 | 68.57% |
| P-glycoprotein inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7932 | 79.32% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.7370 | 73.70% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 99.25% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.94% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.48% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.40% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.13% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.73% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.45% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.99% | 92.98% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.47% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.46% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.11% | 93.31% |
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