Kadsulignan C
| Internal ID | db660bdd-9c3d-4337-b5f7-6a0dd6e39424 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (15-acetyloxy-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-24(40-14-39-21)26-22(18)31(13-38-26)19(28(30(15,3)35)41-16(2)32)12-20(36-4)25(37-5)27(31)33/h6-12,15,23,28,35H,13-14H2,1-5H3 |
| InChI Key | OBZPUOIODMKKHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| KadsulignanC |
| Kadsulignan C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.6715 | 67.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7817 | 78.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9835 | 98.35% |
| P-glycoprotein inhibitior | + | 0.9141 | 91.41% |
| P-glycoprotein substrate | + | 0.5854 | 58.54% |
| CYP3A4 substrate | + | 0.6786 | 67.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| CYP3A4 inhibition | + | 0.7722 | 77.22% |
| CYP2C9 inhibition | + | 0.7383 | 73.83% |
| CYP2C19 inhibition | + | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.7776 | 77.76% |
| CYP1A2 inhibition | - | 0.7300 | 73.00% |
| CYP2C8 inhibition | + | 0.7356 | 73.56% |
| CYP inhibitory promiscuity | + | 0.6910 | 69.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8949 | 89.49% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | + | 0.7874 | 78.74% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6125 | 61.25% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5486 | 54.86% |
| Acute Oral Toxicity (c) | III | 0.4540 | 45.40% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.5966 | 59.66% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 97.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.55% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.34% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.21% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.99% | 85.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.76% | 89.44% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.65% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.95% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.37% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.98% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.49% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.67% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.07% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.22% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.03% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.19% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138112788 |
| LOTUS | LTS0143871 |
| wikiData | Q104400046 |