Alteramide B
| Internal ID | 3ad0bf27-8b0d-473b-bc6c-d84a52fe9116 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1Z,3Z,5Z,7S,8R,9S,10S,11S,13R,15R,16Z,18Z,25S)-11-ethyl-2,7-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,9,11-13,17-22,25-26,32-33H,3,8,10,14-16H2,1-2H3,(H,30,34)(H,31,36)/b9-4-,11-5-,12-6-,13-7-,27-23-/t17-,18-,19-,20+,21-,22-,25+,26-/m0/s1 |
| InChI Key | RKVKDOPZGFNWBV-RLPKMSTESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H38N2O5 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (1Z,3Z,5Z,7S,8R,9S,10S,11S,13R,15R,16Z,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo(23.2.1.08,15.09,13)octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| (1Z,3Z,5Z,7S,8R,9S,10S,11S,13R,15R,16Z,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| RefChem:111488 |
| SCHEMBL30029621 |
| CHEBI:200451 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.8245 | 82.45% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8157 | 81.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.5795 | 57.95% |
| P-glycoprotein inhibitior | + | 0.6612 | 66.12% |
| P-glycoprotein substrate | + | 0.7167 | 71.67% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.7831 | 78.31% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | - | 0.8608 | 86.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7001 | 70.01% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8582 | 85.82% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | III | 0.5802 | 58.02% |
| Estrogen receptor binding | + | 0.7281 | 72.81% |
| Androgen receptor binding | + | 0.7726 | 77.26% |
| Thyroid receptor binding | - | 0.5381 | 53.81% |
| Glucocorticoid receptor binding | + | 0.5433 | 54.33% |
| Aromatase binding | - | 0.4939 | 49.39% |
| PPAR gamma | + | 0.5959 | 59.59% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.24% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.22% | 93.03% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.36% | 91.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.49% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.35% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.80% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.05% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.69% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.03% | 98.59% |
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 | 139584037 |
| LOTUS | LTS0131982 |
| wikiData | Q77278812 |