Spumigin 582b
| Internal ID | 87fb4b34-46cd-44b1-8ad2-54c02ed2da72 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-[4-(diaminomethylideneamino)butyl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC1CC(N(C1)C(=O)C(CCC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C(=O)NCCCCN=C(N)N |
| SMILES (Isomeric) | CC1CC(N(C1)C(=O)[C@H](CCC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NCCCCN=C(N)N |
| InChI | InChI=1S/C30H42N6O6/c1-19-16-25(27(40)33-14-2-3-15-34-30(31)32)36(18-19)29(42)24(13-8-20-4-9-22(37)10-5-20)35-28(41)26(39)17-21-6-11-23(38)12-7-21/h4-7,9-12,19,24-26,37-39H,2-3,8,13-18H2,1H3,(H,33,40)(H,35,41)(H4,31,32,34)/t19?,24-,25?,26+/m0/s1 |
| InChI Key | NLJRMAAFNUDGBC-LMOYGDGSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42N6O6 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.31658308 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 14 |
| DTXSID801046908 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8343 | 83.43% |
| Caco-2 | - | 0.8885 | 88.85% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6663 | 66.63% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8560 | 85.60% |
| P-glycoprotein inhibitior | + | 0.7679 | 76.79% |
| P-glycoprotein substrate | + | 0.9083 | 90.83% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.8034 | 80.34% |
| CYP2C19 inhibition | - | 0.7388 | 73.88% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.9335 | 93.35% |
| CYP2C8 inhibition | - | 0.6178 | 61.78% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6050 | 60.50% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3597 | 35.97% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5330 | 53.30% |
| skin sensitisation | - | 0.8713 | 87.13% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7025 | 70.25% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | + | 0.7692 | 76.92% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.6706 | 67.06% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7005 | 70.05% |
| Honey bee toxicity | - | 0.7746 | 77.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7405 | 74.05% |
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 | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.45% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.90% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.65% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.05% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.88% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.00% | 98.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.29% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.24% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.70% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 91.18% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.15% | 95.89% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.82% | 89.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.36% | 82.69% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 89.79% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.41% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.98% | 97.93% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.11% | 91.81% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.55% | 94.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.04% | 96.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.51% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.14% | 87.16% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 86.02% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.85% | 97.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.73% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.34% | 92.29% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 84.21% | 94.36% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.12% | 95.58% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.84% | 82.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.82% | 98.05% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 82.73% | 88.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.56% | 99.35% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.42% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.15% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.35% | 97.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684836 |
| LOTUS | LTS0172682 |
| wikiData | Q104246332 |