Colabomycin G
| Internal ID | f35471bf-ff4c-4061-8821-7c9f121f8cf3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2E,4E,6E)-N-[(5S)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-9-methyldeca-2,4,6-trienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34N2O7/c1-21(2)14-10-6-5-8-11-15-25(36)32-22-20-31(39,30-29(40-30)28(22)38)19-13-9-4-3-7-12-16-26(37)33-27-23(34)17-18-24(27)35/h3-13,15-16,19-21,29-30,34,39H,14,17-18H2,1-2H3,(H,32,36)(H,33,37)/b7-3+,8-5+,9-4+,10-6+,15-11+,16-12+,19-13+/t29?,30?,31-/m0/s1 |
| InChI Key | AMIXCSMYTJCODG-MRZHYBPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H34N2O7 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.23660143 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4853 | 48.53% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9038 | 90.38% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | - | 0.5227 | 52.27% |
| CYP3A4 substrate | + | 0.6646 | 66.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.8152 | 81.52% |
| CYP2C9 inhibition | - | 0.7851 | 78.51% |
| CYP2C19 inhibition | - | 0.7658 | 76.58% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.5688 | 56.88% |
| CYP inhibitory promiscuity | - | 0.8286 | 82.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6582 | 65.82% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6233 | 62.33% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6561 | 65.61% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.7428 | 74.28% |
| Aromatase binding | + | 0.5696 | 56.96% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4072 | 40.72% |
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 | 98.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.86% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.06% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.00% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.11% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.93% | 98.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
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 | 139588778 |
| LOTUS | LTS0089762 |
| wikiData | Q104914657 |