Alteramide A
| Internal ID | 0b08d79a-35df-47f8-826d-1b46452da048 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1Z,3Z,5Z,7S,8R,9S,10S,11S,13R,15R,16Z,18Z,24S,25S)-11-ethyl-2,7,24-trihydroxy-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) | CCC1CC2CC3C=CC=CC(=O)NCCC(C4C(=O)C(=C(C=CC=CC(C3C2C1C)O)O)C(=O)N4)O |
| SMILES (Isomeric) | CC[C@H]1C[C@@H]2C[C@@H]3/C=C\C=C/C(=O)NCC[C@@H]([C@H]4C(=O)/C(=C(\C=C/C=C\[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/O)/C(=O)N4)O |
| InChI | InChI=1S/C29H38N2O6/c1-3-17-14-19-15-18-8-4-7-11-23(35)30-13-12-22(34)27-28(36)26(29(37)31-27)21(33)10-6-5-9-20(32)25(18)24(19)16(17)2/h4-11,16-20,22,24-25,27,32-34H,3,12-15H2,1-2H3,(H,30,35)(H,31,37)/b8-4-,9-5-,10-6-,11-7-,26-21-/t16-,17-,18-,19+,20-,22-,24+,25-,27-/m0/s1 |
| InChI Key | HZKFYHKCBBWPIX-AMMDQNNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38N2O6 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| CHEBI:203186 |
| (1Z,3Z,5Z,7S,8R,9S,10S,11S,13R,15R,16Z,18Z,24S,25S)-11-ethyl-2,7,24-trihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8366 | 83.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | - | 0.6344 | 63.44% |
| P-glycoprotein inhibitior | + | 0.5804 | 58.04% |
| P-glycoprotein substrate | + | 0.7835 | 78.35% |
| CYP3A4 substrate | + | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9667 | 96.67% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.9045 | 90.45% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.8446 | 84.46% |
| CYP2C8 inhibition | + | 0.4827 | 48.27% |
| CYP inhibitory promiscuity | - | 0.9514 | 95.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5503 | 55.03% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3945 | 39.45% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6420 | 64.20% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.5730 | 57.30% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | - | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | + | 0.5834 | 58.34% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6319 | 63.19% |
| Honey bee toxicity | - | 0.8158 | 81.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6262 | 62.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.18% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.36% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.56% | 93.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.60% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.36% | 92.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.19% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.05% | 96.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584796 |
| LOTUS | LTS0089649 |
| wikiData | Q77375990 |