Chrysospermin A
| Internal ID | c75fbf70-b1e4-4f1e-ae61-e0fd253a5875 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]pentanediamide |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| SMILES (Isomeric) | CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| InChI | InChI=1S/C90H140N22O23/c1-47(2)40-58(101-76(130)85(12,13)109-78(132)87(16,17)106-71(125)60(46-114)102-74(128)82(6,7)105-70(124)59(97-50(5)115)41-51-30-25-24-26-31-51)69(123)99-56(35-37-62(91)116)67(121)94-44-64(118)103-86(14,15)77(131)108-83(8,9)73(127)96-48(3)65(119)95-49(4)66(120)104-90(22,23)81(135)112-39-29-34-61(112)72(126)107-88(18,19)79(133)111-89(20,21)80(134)110-84(10,11)75(129)100-57(36-38-63(92)117)68(122)98-53(45-113)42-52-43-93-55-33-28-27-32-54(52)55/h24-28,30-33,43,47-49,53,56-61,93,113-114H,29,34-42,44-46H2,1-23H3,(H2,91,116)(H2,92,117)(H,94,121)(H,95,119)(H,96,127)(H,97,115)(H,98,122)(H,99,123)(H,100,129)(H,101,130)(H,102,128)(H,103,118)(H,104,120)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,132)(H,110,134)(H,111,133) |
| InChI Key | GIZISGRBTRFGIJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C90H140N22O23 |
| Molecular Weight | 1898.20 g/mol |
| Exact Mass | 1897.04616880 g/mol |
| Topological Polar Surface Area (TPSA) | 687.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -4.39 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 50 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8703 | 87.03% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4754 | 47.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.7679 | 76.79% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8858 | 88.58% |
| CYP3A4 substrate | + | 0.7608 | 76.08% |
| CYP2C9 substrate | + | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | + | 0.6773 | 67.73% |
| CYP2C9 inhibition | - | 0.7098 | 70.98% |
| CYP2C19 inhibition | - | 0.6200 | 62.00% |
| CYP2D6 inhibition | - | 0.8650 | 86.50% |
| CYP1A2 inhibition | - | 0.8702 | 87.02% |
| CYP2C8 inhibition | + | 0.7472 | 74.72% |
| CYP inhibitory promiscuity | - | 0.7463 | 74.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6066 | 60.66% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7050 | 70.50% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5004 | 50.04% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8707 | 87.07% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | - | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.7302 | 73.02% |
| Thyroid receptor binding | + | 0.8001 | 80.01% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.8167 | 81.67% |
| PPAR gamma | + | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.6981 | 69.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8250 | 82.50% |
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 | 99.96% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.85% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.37% | 97.64% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.28% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.88% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.30% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.59% | 95.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.72% | 97.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.44% | 89.63% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.88% | 98.24% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.78% | 96.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.62% | 91.81% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.47% | 98.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.36% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.07% | 91.19% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.58% | 92.12% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.36% | 88.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.16% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.12% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 92.70% | 96.28% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.63% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.75% | 83.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.43% | 89.62% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 91.22% | 99.23% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.48% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.40% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.23% | 98.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.90% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.65% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.61% | 100.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 89.53% | 99.77% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.53% | 93.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.61% | 94.66% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.15% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.85% | 96.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.79% | 88.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.69% | 96.03% |
| CHEMBL5028 | O14672 | ADAM10 | 85.79% | 97.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.73% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.37% | 90.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.01% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.86% | 83.82% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.51% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.87% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.70% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.52% | 96.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.46% | 96.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.24% | 92.80% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.20% | 96.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.30% | 99.52% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.86% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.16% | 98.05% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139583736 |
| LOTUS | LTS0172815 |
| wikiData | Q75066909 |