Heronamide C
| Internal ID | 2a6fd050-084a-40f0-ac75-ac2ad4330273 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5E,7E,9R,10S,11Z,13E,15E,17E,20R)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14-,22-15+,24-16+,25-23+/t26-,27+,28-/m1/s1 |
| InChI Key | QUZNSWBEDCHESP-PLHCRRTDSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C29H39NO3 |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 1257083-94-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.7301 | 73.01% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5687 | 56.87% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9473 | 94.73% |
| P-glycoprotein inhibitior | + | 0.7080 | 70.80% |
| P-glycoprotein substrate | + | 0.5099 | 50.99% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8074 | 80.74% |
| CYP2C9 inhibition | - | 0.7416 | 74.16% |
| CYP2C19 inhibition | - | 0.8179 | 81.79% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.7432 | 74.32% |
| CYP2C8 inhibition | - | 0.6321 | 63.21% |
| CYP inhibitory promiscuity | - | 0.9088 | 90.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.9615 | 96.15% |
| Skin irritation | - | 0.7260 | 72.60% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9180 | 91.80% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8123 | 81.23% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4675 | 46.75% |
| Acute Oral Toxicity (c) | III | 0.5884 | 58.84% |
| Estrogen receptor binding | + | 0.7047 | 70.47% |
| Androgen receptor binding | - | 0.6109 | 61.09% |
| Thyroid receptor binding | + | 0.5441 | 54.41% |
| Glucocorticoid receptor binding | - | 0.4946 | 49.46% |
| Aromatase binding | - | 0.5160 | 51.60% |
| PPAR gamma | + | 0.7588 | 75.88% |
| Honey bee toxicity | - | 0.8670 | 86.70% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7865 | 78.65% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.82% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.63% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.95% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.33% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.18% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.23% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.11% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.95% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
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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| PubChem | 49794660 |
| LOTUS | LTS0121775 |
| wikiData | Q75067795 |