Combamide A
| Internal ID | 8d1b3bdd-7748-49cb-b293-9d21528a5b33 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (3E,5E,8S,9S,10S,11S,13R,15S,16E,18E,25S)-11-acetyl-2,11-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| SMILES (Canonical) | CC1C2C3CC=CC=CC(=C4C(=O)C(CCCNC(=O)C=CC=CC3CC2CC1(C(=O)C)O)NC4=O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H]3C/C=C/C=C/C(=C4C(=O)[C@H](CCCNC(=O)/C=C/C=C/[C@@H]3C[C@@H]2C[C@]1(C(=O)C)O)NC4=O)O |
| InChI | InChI=1S/C29H36N2O6/c1-17-25-20(16-29(17,37)18(2)32)15-19-9-6-7-13-24(34)30-14-8-11-22-27(35)26(28(36)31-22)23(33)12-5-3-4-10-21(19)25/h3-7,9,12-13,17,19-22,25,33,37H,8,10-11,14-16H2,1-2H3,(H,30,34)(H,31,36)/b4-3+,9-6+,12-5+,13-7+,26-23?/t17-,19+,20+,21-,22-,25-,29-/m0/s1 |
| InChI Key | AUPVWQJCTRNGEY-AOEDTVJWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36N2O6 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.25733687 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.8690 | 86.90% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7981 | 79.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8383 | 83.83% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6915 | 69.15% |
| BSEP inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein inhibitior | + | 0.7210 | 72.10% |
| P-glycoprotein substrate | + | 0.6943 | 69.43% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.9947 | 99.47% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.8765 | 87.65% |
| CYP2C8 inhibition | + | 0.5672 | 56.72% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4769 | 47.69% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | - | 0.7337 | 73.37% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.6353 | 63.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8832 | 88.32% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5295 | 52.95% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5692 | 56.92% |
| Acute Oral Toxicity (c) | III | 0.5479 | 54.79% |
| Estrogen receptor binding | + | 0.7449 | 74.49% |
| Androgen receptor binding | + | 0.8043 | 80.43% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5656 | 56.56% |
| Aromatase binding | + | 0.5568 | 55.68% |
| PPAR gamma | + | 0.6005 | 60.05% |
| Honey bee toxicity | - | 0.7831 | 78.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5894 | 58.94% |
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 | 98.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.92% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.50% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.03% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.07% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.34% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.66% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.81% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.73% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.42% | 91.07% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.30% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.09% | 91.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.35% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.06% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.30% | 88.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.29% | 86.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.95% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.42% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.41% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
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 | 146684513 |
| LOTUS | LTS0271565 |
| wikiData | Q104919078 |