KadsulignanG
| Internal ID | 89462f8f-4317-4444-8137-7ed170fc94f7 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)27(43-30(35)16(4)10-2)19-12-20(33)24(37-7)28(38-8)32(19)13-39-26-22(32)18(23)11-21-25(26)41-14-40-21/h9-12,17,23,27,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,27-,31-,32-/m0/s1 |
| InChI Key | ZSODSWLIDALHEY-YMIPGLTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O11 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| KadsulignanG |
| Kadsulignan G |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6793 | 67.93% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7680 | 76.80% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9871 | 98.71% |
| P-glycoprotein inhibitior | + | 0.9086 | 90.86% |
| P-glycoprotein substrate | + | 0.6327 | 63.27% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | + | 0.7742 | 77.42% |
| CYP2C9 inhibition | + | 0.6891 | 68.91% |
| CYP2C19 inhibition | + | 0.6054 | 60.54% |
| CYP2D6 inhibition | - | 0.8398 | 83.98% |
| CYP1A2 inhibition | - | 0.6772 | 67.72% |
| CYP2C8 inhibition | + | 0.5589 | 55.89% |
| CYP inhibitory promiscuity | + | 0.6981 | 69.81% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.5172 | 51.72% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8806 | 88.06% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5287 | 52.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.6237 | 62.37% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7304 | 73.04% |
| Acute Oral Toxicity (c) | III | 0.4043 | 40.43% |
| Estrogen receptor binding | + | 0.8274 | 82.74% |
| Androgen receptor binding | + | 0.6996 | 69.96% |
| Thyroid receptor binding | + | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.8355 | 83.55% |
| Aromatase binding | + | 0.6510 | 65.10% |
| PPAR gamma | + | 0.7728 | 77.28% |
| Honey bee toxicity | - | 0.6912 | 69.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 99.45% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 99.19% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.98% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.58% | 86.33% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.83% | 95.92% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.32% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.32% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.67% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.73% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.49% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.59% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.58% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.11% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.34% | 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 | 145709767 |
| LOTUS | LTS0244490 |
| wikiData | Q105382606 |