Rhizopycnolide A
| Internal ID | bdc4a498-e78c-4a92-90f6-f6644201d30c |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | (1S,3R,3'R,4S)-1,3',7-trihydroxy-3,9-dimethoxy-1-methylspiro[2,3-dihydrobenzo[c]chromene-4,5'-oxolane]-2',6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O9/c1-18(24)7-12(26-3)19(6-11(21)16(22)28-19)15-14(18)9-4-8(25-2)5-10(20)13(9)17(23)27-15/h4-5,11-12,20-21,24H,6-7H2,1-3H3/t11-,12-,18+,19+/m1/s1 |
| InChI Key | DXDVGVFRBGQXNB-WPZAJUNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20O9 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL3889740 |
| CHEBI:141316 |
| (1S,3R,4S,4'R)-1,4',7-trihydroxy-3,9-dimethoxy-1-methyl-2,3,3',4'-tetrahydro-1H,5'H,6H-spiro[benzo[c]chromene-4,2'-furan]-5',6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.6526 | 65.26% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.8778 | 87.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6472 | 64.72% |
| P-glycoprotein inhibitior | - | 0.5932 | 59.32% |
| P-glycoprotein substrate | + | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.6690 | 66.90% |
| CYP2C9 substrate | + | 0.6346 | 63.46% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.7806 | 78.06% |
| CYP2C9 inhibition | - | 0.9448 | 94.48% |
| CYP2C19 inhibition | - | 0.9583 | 95.83% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.7297 | 72.97% |
| CYP2C8 inhibition | + | 0.5115 | 51.15% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4079 | 40.79% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.7442 | 74.42% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6833 | 68.33% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6105 | 61.05% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4837 | 48.37% |
| Acute Oral Toxicity (c) | III | 0.3545 | 35.45% |
| Estrogen receptor binding | + | 0.7966 | 79.66% |
| Androgen receptor binding | + | 0.7851 | 78.51% |
| Thyroid receptor binding | - | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | + | 0.7815 | 78.15% |
| PPAR gamma | + | 0.6005 | 60.05% |
| Honey bee toxicity | - | 0.7653 | 76.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 99.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.45% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.88% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.16% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.18% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.12% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.66% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.74% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.49% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.41% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.30% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.14% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134131607 |
| LOTUS | LTS0134347 |
| wikiData | Q104990961 |