Spumigin F
| Internal ID | 7cb7f54e-5712-4e0e-80c3-84fd798a77d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(14-9-19-5-10-22(38)11-6-19)35-28(42)26(40)17-20-7-12-23(39)13-8-20/h5-8,10-13,18,21,24-26,38-40H,1-4,9,14-17H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21?,24-,25+,26-/m1/s1 |
| InChI Key | ZSNZKFBMFHDMOM-TUJAQADMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H40N6O7 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.29584764 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 15 |
| DTXSID701334300 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7371 | 73.71% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7705 | 77.05% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein substrate | + | 0.8444 | 84.44% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.7653 | 76.53% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.7960 | 79.60% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | + | 0.4469 | 44.69% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5661 | 56.61% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5285 | 52.85% |
| skin sensitisation | - | 0.8727 | 87.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6680 | 66.80% |
| Acute Oral Toxicity (c) | III | 0.6584 | 65.84% |
| Estrogen receptor binding | + | 0.7866 | 78.66% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6985 | 69.85% |
| Honey bee toxicity | - | 0.7812 | 78.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6826 | 68.26% |
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 | 99.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.24% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.68% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.94% | 98.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.16% | 97.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.80% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.55% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.09% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.34% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.91% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.67% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.06% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.68% | 94.66% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.43% | 83.14% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.40% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.28% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.07% | 90.20% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.85% | 98.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.34% | 96.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.30% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.33% | 91.81% |
| CHEMBL204 | P00734 | Thrombin | 86.85% | 96.01% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.79% | 93.10% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.46% | 89.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.41% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.26% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.24% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.93% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.79% | 95.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.16% | 95.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.50% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.73% | 99.35% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.68% | 81.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.07% | 98.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.99% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.94% | 83.10% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.63% | 85.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.14% | 82.86% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 80.90% | 94.36% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.28% | 96.37% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.20% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588807 |
| LOTUS | LTS0106569 |
| wikiData | Q104246333 |