Dihydrospumigin K
| Internal ID | 8dfad94f-c733-44c2-b2bf-7ef147d66332 |
| 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-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-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)NC(CCCN=C(N)N)CO |
| 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](CCCN=C(N)N)CO |
| InChI | InChI=1S/C31H44N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(16-21-6-11-24(40)12-7-21)36-29(43)27(41)13-8-20-4-9-23(39)10-5-20/h4-7,9-12,19,22,25-27,38-41H,2-3,8,13-18H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19?,22-,25-,26+,27?/m1/s1 |
| InChI Key | OYLLIRIQZZWJCJ-CBJUXADFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H44N6O7 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.32714776 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| CHEMBL4162956 |
| DTXSID701047391 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8916 | 89.16% |
| Caco-2 | - | 0.8871 | 88.71% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6640 | 66.40% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9240 | 92.40% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | + | 0.8764 | 87.64% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.7940 | 79.40% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.8480 | 84.80% |
| CYP2C19 inhibition | - | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | - | 0.9269 | 92.69% |
| CYP2C8 inhibition | + | 0.4650 | 46.50% |
| CYP inhibitory promiscuity | - | 0.9677 | 96.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6084 | 60.84% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4340 | 43.40% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.6674 | 66.74% |
| Estrogen receptor binding | + | 0.7529 | 75.29% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | + | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.6407 | 64.07% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.7989 | 79.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7267 | 72.67% |
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 | 99.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.17% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.74% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.68% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.32% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.83% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.61% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.37% | 99.17% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 94.15% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.81% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.90% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.01% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.06% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.68% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.94% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.40% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.99% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.87% | 91.81% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.78% | 93.10% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.73% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.24% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.91% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.52% | 92.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.07% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.81% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.73% | 97.64% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.28% | 87.16% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.09% | 94.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.74% | 96.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.23% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.87% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.90% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.90% | 97.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.80% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.53% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.40% | 93.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.19% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.08% | 97.14% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 80.91% | 97.79% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.70% | 82.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.28% | 97.64% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.16% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589787 |
| LOTUS | LTS0150419 |
| wikiData | Q105203387 |