Epi-deacetylgriseusin A
| Internal ID | a509244c-3fad-454f-b32c-7710d0fd316c |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | (3'R,4'S,6'R,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione |
| SMILES (Canonical) | CC1CC(C(C2(O1)C3=C(C4C(O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]([C@@]2(O1)C3=C([C@@H]4[C@H](O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O)O |
| InChI | InChI=1S/C20H18O9/c1-7-5-10(22)19(26)20(28-7)15-14(18-11(29-20)6-12(23)27-18)16(24)8-3-2-4-9(21)13(8)17(15)25/h2-4,7,10-11,18-19,21-22,26H,5-6H2,1H3/t7-,10+,11-,18+,19-,20-/m1/s1 |
| InChI Key | GCPUYRAAAXESMB-QRXNEEBWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.7785 | 77.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7831 | 78.31% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7594 | 75.94% |
| P-glycoprotein inhibitior | - | 0.6569 | 65.69% |
| P-glycoprotein substrate | + | 0.5365 | 53.65% |
| CYP3A4 substrate | + | 0.6414 | 64.14% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.7840 | 78.40% |
| CYP2C9 inhibition | + | 0.5407 | 54.07% |
| CYP2C19 inhibition | - | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.8567 | 85.67% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | - | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | - | 0.8927 | 89.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4844 | 48.44% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.6269 | 62.69% |
| Skin corrosion | - | 0.8996 | 89.96% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8479 | 84.79% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.6921 | 69.21% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7307 | 73.07% |
| Acute Oral Toxicity (c) | I | 0.3691 | 36.91% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | - | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.8023 | 80.23% |
| Aromatase binding | + | 0.5417 | 54.17% |
| PPAR gamma | + | 0.6450 | 64.50% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.41% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.25% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.53% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.94% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.88% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.84% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.46% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.41% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.85% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.42% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.39% | 91.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.65% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.53% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.19% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23630729 |
| LOTUS | LTS0212963 |
| wikiData | Q77517308 |