N-Methylsansalvamide
| Internal ID | ffb7c23c-d7ee-4fc6-917e-1b5563716e24 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | CC(C)CC1C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)CC(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)CC(C)C |
| InChI | InChI=1S/C33H52N4O6/c1-19(2)15-25-33(42)43-27(17-21(5)6)31(40)36-28(22(7)8)32(41)37(9)26(16-20(3)4)30(39)34-24(29(38)35-25)18-23-13-11-10-12-14-23/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | YMJKISFVUDJIHL-XLIKFSOKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H52N4O6 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.38868539 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone, 10-methyl-12-(1-methylethyl)-3,9,15-tris(2-methylpropyl)-6-(phenylmethyl)-, (3S,6S,9S,12S,15S)- |
| 6-Benzyl-3,9,15-triisobutyl-12-isopropyl-10-methyl-1-oxa-4,7,10,13-tetraaza-cyclopentadecane-2,5,8,11,14-pentaone |
| InChI=1/C33H52N4O6/c1-19(2)15-25-33(42)43-27(17-21(5)6)31(40)36-28(22(7)8)32(41)37(9)26(16-20(3)4)30(39)34-24(29(38)35-25)18-23-13-11-10-12-14-23/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-/m0/s |
| rel-(3R,6R,9R,12R,15R)-6-benzyl-3,9,15-triisobutyl-12-isopropyl-10-methyl-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7208 | 72.08% |
| Caco-2 | - | 0.7802 | 78.02% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5237 | 52.37% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9024 | 90.24% |
| P-glycoprotein inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein substrate | + | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.7500 | 75.00% |
| CYP2C9 inhibition | - | 0.9413 | 94.13% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | - | 0.7286 | 72.86% |
| CYP inhibitory promiscuity | - | 0.9864 | 98.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8007 | 80.07% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6454 | 64.54% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5901 | 59.01% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8087 | 80.87% |
| Nephrotoxicity | - | 0.6533 | 65.33% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | + | 0.7259 | 72.59% |
| Androgen receptor binding | + | 0.6116 | 61.16% |
| Thyroid receptor binding | + | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | + | 0.5745 | 57.45% |
| PPAR gamma | + | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4012 | 40.12% |
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 | 99.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.86% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.49% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.23% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.23% | 90.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.30% | 93.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.01% | 89.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.21% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.85% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.00% | 93.04% |
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 | 637870 |
| LOTUS | LTS0181750 |
| wikiData | Q75067055 |