Phenalamide C
| Internal ID | 3482e86b-5151-4fd5-8b36-5dbbb7eef35e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2E,4E,6E,8E)-9-[3-[(E,2S,3R,6S)-3-hydroxy-4,6-dimethyl-8-phenyloct-4-en-2-yl]-2-methyloxiran-2-yl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylnona-2,4,6,8-tetraenamide |
| SMILES (Canonical) | CC(CCC1=CC=CC=C1)C=C(C)C(C(C)C2C(O2)(C)C=CC=CC=CC=C(C)C(=O)NC(C)CO)O |
| SMILES (Isomeric) | C[C@@H](CCC1=CC=CC=C1)/C=C(\C)/[C@@H]([C@H](C)C2C(O2)(C)/C=C/C=C/C=C/C=C(\C)/C(=O)N[C@@H](C)CO)O |
| InChI | InChI=1S/C32H45NO4/c1-23(18-19-28-16-12-10-13-17-28)21-25(3)29(35)27(5)30-32(6,37-30)20-14-9-7-8-11-15-24(2)31(36)33-26(4)22-34/h7-17,20-21,23,26-27,29-30,34-35H,18-19,22H2,1-6H3,(H,33,36)/b9-7+,11-8+,20-14+,24-15+,25-21+/t23-,26-,27-,29-,30?,32?/m0/s1 |
| InChI Key | NSDCZUSAJCYTGH-VHOBGUIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H45NO4 |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 507.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | - | 0.7733 | 77.33% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.7698 | 76.98% |
| P-glycoprotein substrate | + | 0.5991 | 59.91% |
| CYP3A4 substrate | + | 0.6686 | 66.86% |
| CYP2C9 substrate | - | 0.6142 | 61.42% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.5879 | 58.79% |
| CYP2C9 inhibition | - | 0.6637 | 66.37% |
| CYP2C19 inhibition | - | 0.6818 | 68.18% |
| CYP2D6 inhibition | - | 0.7997 | 79.97% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.4581 | 45.81% |
| CYP inhibitory promiscuity | - | 0.6785 | 67.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8854 | 88.54% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5392 | 53.92% |
| skin sensitisation | - | 0.8002 | 80.02% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5802 | 58.02% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.6519 | 65.19% |
| Glucocorticoid receptor binding | + | 0.6576 | 65.76% |
| Aromatase binding | - | 0.4920 | 49.20% |
| PPAR gamma | + | 0.6481 | 64.81% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6642 | 66.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.84% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.70% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.76% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.67% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.53% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.63% | 94.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.54% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.27% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.55% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.59% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584091 |
| LOTUS | LTS0117779 |
| wikiData | Q77279556 |