Isoretipolide A
| Internal ID | 12192ac9-cf4a-4647-a939-5fb274181e26 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R)-3',8,16'-trihydroxyspiro[4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene-3,11'-9-oxatricyclo[11.3.1.12,6]octadeca-1(16),2,4,6(18),13(17),14-hexaene]-5,10,10'-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H20O9/c27-17-4-1-12-7-8-33-25(32)26(11-13-2-5-18(28)16(10-13)15(17)9-12)21-14-3-6-19(29)20(14)23(30)34-22(21)24(31)35-26/h1-2,4-5,9-10,23,27-28,30H,3,6-8,11H2/t23?,26-/m1/s1 |
| InChI Key | LJXTXJZAEZFUFG-ANWICMFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H20O9 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.8959 | 89.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9176 | 91.76% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | + | 0.6552 | 65.52% |
| P-glycoprotein substrate | - | 0.6883 | 68.83% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.8472 | 84.72% |
| CYP2C9 inhibition | + | 0.5358 | 53.58% |
| CYP2C19 inhibition | - | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.7150 | 71.50% |
| CYP1A2 inhibition | - | 0.5284 | 52.84% |
| CYP2C8 inhibition | - | 0.5607 | 56.07% |
| CYP inhibitory promiscuity | - | 0.7877 | 78.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4373 | 43.73% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8289 | 82.89% |
| Skin irritation | - | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6903 | 69.03% |
| Micronuclear | - | 0.5226 | 52.26% |
| Hepatotoxicity | + | 0.6856 | 68.56% |
| skin sensitisation | - | 0.7712 | 77.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4549 | 45.49% |
| Acute Oral Toxicity (c) | I | 0.3586 | 35.86% |
| Estrogen receptor binding | + | 0.8130 | 81.30% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | - | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.6358 | 63.58% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | + | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9656 | 96.56% |
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 | 98.40% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.21% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.55% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.33% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.82% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.75% | 94.75% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 86.73% | 95.52% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.70% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.84% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.72% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.67% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.63% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.86% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.53% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.10% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.00% | 97.09% |
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 | 139585006 |
| LOTUS | LTS0146744 |
| wikiData | Q77380580 |