Spumigin 638
| Internal ID | 60ad8bb2-5246-4d30-a74e-ecc642f16acb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [1-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42N6O8/c1-20(40)46-28(18-22-8-13-25(42)14-9-22)30(44)37-26(15-10-21-6-11-24(41)12-7-21)31(45)38-17-3-5-27(38)29(43)36-23(19-39)4-2-16-35-32(33)34/h6-9,11-14,19,23,26-28,41-42H,2-5,10,15-18H2,1H3,(H,36,43)(H,37,44)(H4,33,34,35) |
| InChI Key | QBBDUNLTVSKRAQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H42N6O8 |
| Molecular Weight | 638.70 g/mol |
| Exact Mass | 638.30641232 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| DTXSID001047738 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6663 | 66.63% |
| Caco-2 | - | 0.8896 | 88.96% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7200 | 72.00% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9426 | 94.26% |
| P-glycoprotein inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein substrate | + | 0.8642 | 86.42% |
| CYP3A4 substrate | + | 0.7285 | 72.85% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.6864 | 68.64% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | - | 0.7280 | 72.80% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.9015 | 90.15% |
| CYP2C8 inhibition | + | 0.5152 | 51.52% |
| CYP inhibitory promiscuity | - | 0.8170 | 81.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3824 | 38.24% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4751 | 47.51% |
| Acute Oral Toxicity (c) | III | 0.6675 | 66.75% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.7556 | 75.56% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.6980 | 69.80% |
| Aromatase binding | + | 0.5307 | 53.07% |
| PPAR gamma | + | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.7437 | 74.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8354 | 83.54% |
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 | 99.51% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.34% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.75% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.72% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.04% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.92% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.31% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.35% | 97.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.28% | 93.10% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.08% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.71% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.01% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.58% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.50% | 91.19% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.86% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.36% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.28% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.77% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.46% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.94% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.87% | 91.81% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.58% | 96.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.31% | 98.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.06% | 97.21% |
| CHEMBL204 | P00734 | Thrombin | 85.94% | 96.01% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 85.48% | 93.39% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.93% | 95.52% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.22% | 94.66% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.68% | 90.20% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.51% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.28% | 89.63% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.12% | 83.10% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.10% | 95.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.55% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.47% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.18% | 89.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.15% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.33% | 99.17% |
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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| PubChem | 146684835 |
| LOTUS | LTS0027735 |
| wikiData | Q104246310 |