Polycarcin V
| Internal ID | 730d22dd-b28b-4ef9-86e6-4bb17bb6f2c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 8-ethenyl-1-hydroxy-10,12-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(28)7-6-13(20(21)25(14)36-27(15)32)26-24(31)23(30)22(29)11(2)35-26/h5-11,22-24,26,28-31H,1H2,2-4H3/t11-,22-,23+,24+,26-/m0/s1 |
| InChI Key | MSXWAMODDZJPTG-OTEDUGRMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H26O9 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 8-ethenyl-1-hydroxy-10,12-dimethoxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)naphtho(1,2-c)isochromen-6-one |
| RefChem:175135 |
| CHEBI:227196 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8280 | 82.80% |
| Caco-2 | - | 0.7714 | 77.14% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5363 | 53.63% |
| OATP2B1 inhibitior | - | 0.7024 | 70.24% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6801 | 68.01% |
| P-glycoprotein inhibitior | + | 0.6385 | 63.85% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 0.8169 | 81.69% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | + | 0.7042 | 70.42% |
| CYP2C9 inhibition | - | 0.9337 | 93.37% |
| CYP2C19 inhibition | - | 0.8395 | 83.95% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.9051 | 90.51% |
| CYP2C8 inhibition | + | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.5267 | 52.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4976 | 49.76% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4876 | 48.76% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | III | 0.4365 | 43.65% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.5864 | 58.64% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.5705 | 57.05% |
| PPAR gamma | + | 0.7362 | 73.62% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 99.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.31% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.81% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.36% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.98% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.00% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.11% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.75% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 81.38% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.17% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.22% | 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 | 25111944 |
| LOTUS | LTS0262315 |
| wikiData | Q77513129 |