Sansalvamide A
| Internal ID | 18786870-73a0-4621-924b-7af04175597b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-3-benzyl-6,9,12,15-tetrakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(C)C)CC(C)C)CC(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N[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)CC(C)C)CC(C)C |
| InChI | InChI=1S/C33H53N5O5/c1-19(2)14-24-29(39)34-25(15-20(3)4)30(40)36-27(17-22(7)8)32(42)38-28(18-23-12-10-9-11-13-23)33(43)37-26(16-21(5)6)31(41)35-24/h9-13,19-22,24-28H,14-18H2,1-8H3,(H,34,39)(H,35,41)(H,36,40)(H,37,43)(H,38,42)/t24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | RENOKKJLSNZWDC-XLIKFSOKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H53N5O5 |
| Molecular Weight | 599.80 g/mol |
| Exact Mass | 599.40466981 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| CHEMBL228860 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.7982 | 79.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6313 | 63.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.8590 | 85.90% |
| P-glycoprotein inhibitior | + | 0.7291 | 72.91% |
| P-glycoprotein substrate | - | 0.6020 | 60.20% |
| CYP3A4 substrate | - | 0.6221 | 62.21% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8415 | 84.15% |
| CYP2C9 inhibition | - | 0.9361 | 93.61% |
| CYP2C19 inhibition | - | 0.7938 | 79.38% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.9296 | 92.96% |
| CYP2C8 inhibition | - | 0.9344 | 93.44% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7530 | 75.30% |
| Carcinogenicity (trinary) | Non-required | 0.7169 | 71.69% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7236 | 72.36% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5985 | 59.85% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.5717 | 57.17% |
| Thyroid receptor binding | + | 0.5300 | 53.00% |
| Glucocorticoid receptor binding | + | 0.6795 | 67.95% |
| Aromatase binding | + | 0.6145 | 61.45% |
| PPAR gamma | + | 0.7186 | 71.86% |
| Honey bee toxicity | - | 0.9289 | 92.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3909 | 39.09% |
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 | 99.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.95% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.86% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.08% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.47% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.06% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.79% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.58% | 91.11% |
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 | 44426202 |
| LOTUS | LTS0200450 |
| wikiData | Q105234984 |