Microsclerodermin L
| Internal ID | bcab4db0-b67d-47c4-9573-709d71ff7c70 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1R,4S,5R,9R,16R,23R)-16-[(6-chloro-1H-indol-3-yl)methyl]-5-[(1S,2S)-1,2-dihydroxy-5-phenylpent-4-enyl]-4,9,23-trihydroxy-26-methoxy-20-methyl-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosane-3,7,12,15,18,21,25-heptone |
| SMILES (Canonical) | CN1CC(=O)NC(C(=O)NCC(=O)NCC(CC(=O)NC(C(C(=O)NC2C(C(=O)NC2(CC1=O)O)OC)O)C(C(CC=CC3=CC=CC=C3)O)O)O)CC4=CNC5=C4C=CC(=C5)Cl |
| SMILES (Isomeric) | CN1CC(=O)N[C@@H](C(=O)NCC(=O)NC[C@@H](CC(=O)N[C@@H]([C@@H](C(=O)N[C@@H]2C(C(=O)N[C@]2(CC1=O)O)OC)O)[C@@H]([C@H](CC=CC3=CC=CC=C3)O)O)O)CC4=CNC5=C4C=CC(=C5)Cl |
| InChI | InChI=1S/C41H51ClN8O13/c1-50-20-31(55)46-27(13-22-17-43-26-14-23(42)11-12-25(22)26)38(59)45-19-30(54)44-18-24(51)15-29(53)47-33(34(57)28(52)10-6-9-21-7-4-3-5-8-21)35(58)39(60)48-37-36(63-2)40(61)49-41(37,62)16-32(50)56/h3-9,11-12,14,17,24,27-28,33-37,43,51-52,57-58,62H,10,13,15-16,18-20H2,1-2H3,(H,44,54)(H,45,59)(H,46,55)(H,47,53)(H,48,60)(H,49,61)/t24-,27-,28+,33-,34-,35+,36?,37-,41-/m1/s1 |
| InChI Key | RUYOLBUZCDHXSS-ATUFKVTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H51ClN8O13 |
| Molecular Weight | 899.30 g/mol |
| Exact Mass | 898.3264114 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -3.32 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9546 | 95.46% |
| Caco-2 | - | 0.8720 | 87.20% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4519 | 45.19% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8116 | 81.16% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8838 | 88.38% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | + | 0.8354 | 83.54% |
| CYP3A4 substrate | + | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 0.7926 | 79.26% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.6338 | 63.38% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.8386 | 83.86% |
| CYP1A2 inhibition | - | 0.8213 | 82.13% |
| CYP2C8 inhibition | + | 0.8016 | 80.16% |
| CYP inhibitory promiscuity | - | 0.7072 | 70.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9076 | 90.76% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3730 | 37.30% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8573 | 85.73% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | + | 0.6338 | 63.38% |
| Aromatase binding | + | 0.5773 | 57.73% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.6241 | 62.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9321 | 93.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.19% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.89% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.32% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.80% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.47% | 95.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.73% | 91.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.54% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.41% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.29% | 92.88% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.64% | 97.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.54% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.31% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.25% | 86.92% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.30% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.99% | 85.14% |
| CHEMBL240 | Q12809 | HERG | 87.78% | 89.76% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.65% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 87.05% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.91% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.91% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.49% | 96.39% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.73% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.12% | 85.94% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.02% | 96.06% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.53% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.41% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.68% | 96.90% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.21% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.44% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.34% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.23% | 97.64% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.18% | 92.68% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.04% | 93.03% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.76% | 99.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
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 | 139585880 |
| LOTUS | LTS0194322 |
| wikiData | Q77493938 |