Sansalvamide
| Internal ID | f414804f-9431-49c7-a432-773d283e71d7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-6-benzyl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50N4O6/c1-18(2)14-23-28(37)33-24(17-22-12-10-9-11-13-22)29(38)35-25(15-19(3)4)32(41)42-26(16-20(5)6)30(39)36-27(21(7)8)31(40)34-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-/m0/s1 |
| InChI Key | YIRQWXGQCMAHIW-IRGGMKSGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H50N4O6 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.37303533 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (3S,6S,9S,12S,15S)-6-benzyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone |
| 227084-43-7 |
| CHEMBL371363 |
| SCHEMBL6986847 |
| Sansalvamide A (Hsp90 inhibitor; Cytotoxic cyclic depsipeptide poduced by Fusarium marine fungus) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8836 | 88.36% |
| Caco-2 | - | 0.7930 | 79.30% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5288 | 52.88% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | + | 0.7658 | 76.58% |
| P-glycoprotein substrate | + | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.8872 | 88.72% |
| CYP2C9 inhibition | - | 0.9459 | 94.59% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.9374 | 93.74% |
| CYP2C8 inhibition | - | 0.7488 | 74.88% |
| CYP inhibitory promiscuity | - | 0.9624 | 96.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8307 | 83.07% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6758 | 67.58% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5739 | 57.39% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | + | 0.6335 | 63.35% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | + | 0.6166 | 61.66% |
| PPAR gamma | + | 0.7166 | 71.66% |
| Honey bee toxicity | - | 0.8608 | 86.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.71% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.91% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.66% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.18% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.91% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.04% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.93% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.88% | 83.82% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.29% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.09% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10348337 |
| LOTUS | LTS0160591 |
| wikiData | Q105349008 |