Salternamide C
| Internal ID | e160a0ee-6f8c-468e-b4f5-2a62ca1c7ca5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 5-[(1R,6S)-1,6-dihydroxy-4-oxo-3-[[(2E,4S,6R)-4,6,8-trimethylnona-2,7-dienoyl]amino]cyclohex-2-en-1-yl]pentanoic acid |
| SMILES (Canonical) | CC(CC(C)C=C(C)C)C=CC(=O)NC1=CC(C(CC1=O)O)(CCCCC(=O)O)O |
| SMILES (Isomeric) | C[C@@H](C[C@@H](C)C=C(C)C)/C=C/C(=O)NC1=C[C@@]([C@H](CC1=O)O)(CCCCC(=O)O)O |
| InChI | InChI=1S/C23H35NO6/c1-15(2)11-17(4)12-16(3)8-9-21(27)24-18-14-23(30,20(26)13-19(18)25)10-6-5-7-22(28)29/h8-9,11,14,16-17,20,26,30H,5-7,10,12-13H2,1-4H3,(H,24,27)(H,28,29)/b9-8+/t16-,17+,20+,23-/m1/s1 |
| InChI Key | BYLZXAMDXFCHOS-NMAXYDGISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H35NO6 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| CHEMBL3581259 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5805 | 58.05% |
| Caco-2 | - | 0.7913 | 79.13% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | - | 0.5472 | 54.72% |
| P-glycoprotein substrate | + | 0.5424 | 54.24% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.8034 | 80.34% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8796 | 87.96% |
| CYP2C8 inhibition | - | 0.6083 | 60.83% |
| CYP inhibitory promiscuity | - | 0.8745 | 87.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6393 | 63.93% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9601 | 96.01% |
| Skin irritation | - | 0.7456 | 74.56% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5222 | 52.22% |
| Acute Oral Toxicity (c) | III | 0.5961 | 59.61% |
| Estrogen receptor binding | + | 0.7353 | 73.53% |
| Androgen receptor binding | + | 0.6323 | 63.23% |
| Thyroid receptor binding | + | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.7225 | 72.25% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.7166 | 71.66% |
| Honey bee toxicity | - | 0.8433 | 84.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.41% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.80% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 87.02% | 87.16% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.42% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.99% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.53% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.18% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.70% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.72% | 98.03% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.24% | 97.06% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.17% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.01% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122178714 |
| LOTUS | LTS0196292 |
| wikiData | Q77489322 |