Spumigin L
| Internal ID | 08c0d800-4c6e-44b5-a429-33d1c028b963 |
| 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-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCC3=CC=C(C=C3)O)O)C(=O)NC4CCCN(C4O)C(=N)N |
| SMILES (Isomeric) | CC1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)C(CCC3=CC=C(C=C3)O)O)C(=O)N[C@H]4CCCN(C4O)C(=N)N |
| InChI | InChI=1S/C31H42N6O7/c1-18-15-25(27(41)34-23-3-2-14-36(29(23)43)31(32)33)37(17-18)30(44)24(16-20-6-11-22(39)12-7-20)35-28(42)26(40)13-8-19-4-9-21(38)10-5-19/h4-7,9-12,18,23-26,29,38-40,43H,2-3,8,13-17H2,1H3,(H3,32,33)(H,34,41)(H,35,42)/t18?,23-,24+,25-,26?,29?/m0/s1 |
| InChI Key | CUYCVKFWPTWZJN-HPGRWYDASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H42N6O7 |
| Molecular Weight | 610.70 g/mol |
| Exact Mass | 610.31149770 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| DTXSID501046935 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5475 | 54.75% |
| Caco-2 | - | 0.8910 | 89.10% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein substrate | + | 0.8886 | 88.86% |
| CYP3A4 substrate | + | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.9474 | 94.74% |
| CYP2C9 inhibition | - | 0.8655 | 86.55% |
| CYP2C19 inhibition | - | 0.8471 | 84.71% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.9389 | 93.89% |
| CYP2C8 inhibition | + | 0.4608 | 46.08% |
| CYP inhibitory promiscuity | - | 0.9821 | 98.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5215 | 52.15% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8565 | 85.65% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | III | 0.5998 | 59.98% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | + | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.6610 | 66.10% |
| Aromatase binding | + | 0.5291 | 52.91% |
| PPAR gamma | + | 0.6987 | 69.87% |
| Honey bee toxicity | - | 0.7507 | 75.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6932 | 69.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.85% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.73% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.63% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.42% | 95.58% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.23% | 98.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.12% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.72% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.21% | 96.28% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.19% | 96.61% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.28% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.23% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.55% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.26% | 82.86% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.07% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.34% | 95.89% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 87.90% | 95.42% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.85% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.74% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.59% | 95.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.54% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.32% | 90.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.90% | 89.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 86.79% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.78% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.23% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.17% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.13% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.93% | 93.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 84.58% | 94.36% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.32% | 97.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.16% | 93.56% |
| CHEMBL1801 | P00747 | Plasminogen | 83.03% | 92.44% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.97% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 81.21% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.20% | 90.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.17% | 99.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.79% | 97.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.35% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.22% | 98.75% |
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 | 146684840 |
| LOTUS | LTS0066026 |
| wikiData | Q104970583 |