Gliocladinin B
| Internal ID | abab22d9-5930-4a5b-ab11-537695790e6e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-3,6-bis(4-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O10/c1-33-15-7-3-13(4-8-15)17-11-18(28)20(14-5-9-16(34-2)10-6-14)22(30)25(17)36-26-24(32)23(31)21(29)19(12-27)35-26/h3-11,19,21,23-24,26-32H,12H2,1-2H3/t19-,21-,23+,24-,26+/m1/s1 |
| InChI Key | CCJNSMAVIQYGNV-WZANBAKGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H28O10 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEMBL267933 |
| (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-3,6-bis(4-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7356 | 73.56% |
| Caco-2 | - | 0.8505 | 85.05% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.7086 | 70.86% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7024 | 70.24% |
| P-glycoprotein inhibitior | - | 0.4327 | 43.27% |
| P-glycoprotein substrate | - | 0.9122 | 91.22% |
| CYP3A4 substrate | + | 0.5798 | 57.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.8570 | 85.70% |
| CYP2C19 inhibition | - | 0.8393 | 83.93% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | + | 0.6789 | 67.89% |
| CYP inhibitory promiscuity | - | 0.5605 | 56.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8623 | 86.23% |
| Skin irritation | - | 0.8612 | 86.12% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8010 | 80.10% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9159 | 91.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.7587 | 75.87% |
| Estrogen receptor binding | + | 0.7731 | 77.31% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.5801 | 58.01% |
| Aromatase binding | + | 0.5844 | 58.44% |
| PPAR gamma | + | 0.6802 | 68.02% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6939 | 69.39% |
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 | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.84% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.23% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.44% | 86.92% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.42% | 95.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.23% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.25% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.94% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.31% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.64% | 95.93% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.47% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.42% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.30% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23642605 |
| LOTUS | LTS0033133 |
| wikiData | Q77519752 |