Corallocin C
| Internal ID | 461b439a-ce91-4eed-a321-4461f00c38b4 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3H-isoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34N2O3/c1-19(2)8-7-9-20(3)12-13-23-27(34-4)16-24-25(28(23)32)18-31(29(24)33)15-14-21-17-30-26-11-6-5-10-22(21)26/h5-6,8,10-12,16-17,30,32H,7,9,13-15,18H2,1-4H3/b20-12+ |
| InChI Key | KBDZJFMUKPGBBP-UDWIEESQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H34N2O3 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.25694295 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| AR899YG72E |
| CHEMBL3937768 |
| 1H-Isoindol-1-one, 5-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,3-dihydro-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy- |
| 2002492-45-5 |
| 5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,3-dihydro-4-hydroxy-2-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1H-isoindol-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6118 | 61.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8375 | 83.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.9331 | 93.31% |
| P-glycoprotein substrate | + | 0.5404 | 54.04% |
| CYP3A4 substrate | + | 0.7032 | 70.32% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8125 | 81.25% |
| CYP3A4 inhibition | + | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.8300 | 83.00% |
| CYP2D6 inhibition | - | 0.8063 | 80.63% |
| CYP1A2 inhibition | - | 0.6801 | 68.01% |
| CYP2C8 inhibition | + | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.5416 | 54.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6058 | 60.58% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6752 | 67.52% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9398 | 93.98% |
| Acute Oral Toxicity (c) | III | 0.6725 | 67.25% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | - | 0.5052 | 50.52% |
| Thyroid receptor binding | + | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | + | 0.8181 | 81.81% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.7491 | 74.91% |
| Honey bee toxicity | - | 0.7465 | 74.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 99.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.72% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.33% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.31% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.15% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.48% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.29% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 90.78% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.13% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.84% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.60% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.12% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.51% | 99.17% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.35% | 98.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.27% | 99.15% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.14% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.96% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.03% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132524620 |
| LOTUS | LTS0085123 |
| wikiData | Q105138128 |