Dihydrospumigin M
| Internal ID | 62af4c98-f2dc-4373-9541-09c1bc63f9ad |
| 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]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(17-20-7-12-23(39)13-8-20)35-28(42)26(40)14-9-19-5-10-22(38)11-6-19/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21-,24-,25+,26?/m1/s1 |
| InChI Key | WKADCTRDFMBYPU-LXRNPWNFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H42N6O7 |
| Molecular Weight | 598.70 g/mol |
| Exact Mass | 598.31149770 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| CHEMBL4173128 |
| DTXSID801186906 |
| BDBM50277987 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8594 | 85.94% |
| Caco-2 | - | 0.9056 | 90.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | + | 0.7323 | 73.23% |
| P-glycoprotein substrate | + | 0.8288 | 82.88% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7714 | 77.14% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.8889 | 88.89% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | - | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | - | 0.9737 | 97.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9470 | 94.70% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4713 | 47.13% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5277 | 52.77% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.6500 | 65.00% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | + | 0.6923 | 69.23% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5999 | 59.99% |
| Aromatase binding | + | 0.5950 | 59.50% |
| PPAR gamma | + | 0.7343 | 73.43% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4505 | 45.05% |
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 | 99.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.26% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.74% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.59% | 98.33% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.19% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.84% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.61% | 90.20% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.33% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.97% | 91.81% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.60% | 97.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.08% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.04% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.86% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.71% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 91.48% | 96.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.36% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.24% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.14% | 95.52% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.07% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.43% | 93.10% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 90.11% | 97.79% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.62% | 94.66% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.41% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.37% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.32% | 96.95% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 89.00% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.12% | 94.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.96% | 99.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.81% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.75% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.44% | 97.21% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.74% | 95.38% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.07% | 82.86% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 83.97% | 90.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.49% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.48% | 95.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.41% | 98.89% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.69% | 89.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.66% | 97.64% |
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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| There are no matching plants. |
| PubChem | 139589789 |
| LOTUS | LTS0021299 |
| wikiData | Q105307164 |