Chrysospermin B
| Internal ID | c9afc09c-8058-4b3c-8d7e-6eecd66bfc08 |
| 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-oxobutan-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) | CCC(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)CO)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)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) | CCC(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)CO)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)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/C91H142N22O23/c1-24-91(23,81(135)112-89(19,20)80(134)111-85(11,12)76(130)101-58(37-39-64(93)118)69(123)99-54(46-114)43-53-44-94-56-34-29-28-33-55(53)56)108-73(127)62-35-30-40-113(62)82(136)90(21,22)105-67(121)50(5)96-66(120)49(4)97-74(128)84(9,10)109-78(132)87(15,16)104-65(119)45-95-68(122)57(36-38-63(92)117)100-70(124)59(41-48(2)3)102-77(131)86(13,14)110-79(133)88(17,18)107-72(126)61(47-115)103-75(129)83(7,8)106-71(125)60(98-51(6)116)42-52-31-26-25-27-32-52/h25-29,31-34,44,48-50,54,57-62,94,114-115H,24,30,35-43,45-47H2,1-23H3,(H2,92,117)(H2,93,118)(H,95,122)(H,96,120)(H,97,128)(H,98,116)(H,99,123)(H,100,124)(H,101,130)(H,102,131)(H,103,129)(H,104,119)(H,105,121)(H,106,125)(H,107,126)(H,108,127)(H,109,132)(H,110,133)(H,111,134)(H,112,135) |
| InChI Key | RDTWQJPEVOEAOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C91H142N22O23 |
| Molecular Weight | 1912.20 g/mol |
| Exact Mass | 1911.06181887 g/mol |
| Topological Polar Surface Area (TPSA) | 687.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -4.00 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5090 | 50.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7679 | 76.79% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.7605 | 76.05% |
| CYP2C9 substrate | + | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | + | 0.7411 | 74.11% |
| CYP2C9 inhibition | - | 0.6980 | 69.80% |
| CYP2C19 inhibition | - | 0.6344 | 63.44% |
| CYP2D6 inhibition | - | 0.8471 | 84.71% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | + | 0.7867 | 78.67% |
| CYP inhibitory promiscuity | - | 0.7205 | 72.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7937 | 79.37% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7088 | 70.88% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5504 | 55.04% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8955 | 89.55% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | - | 0.6202 | 62.02% |
| Androgen receptor binding | + | 0.7369 | 73.69% |
| Thyroid receptor binding | + | 0.8031 | 80.31% |
| Glucocorticoid receptor binding | + | 0.8489 | 84.89% |
| Aromatase binding | + | 0.8159 | 81.59% |
| PPAR gamma | + | 0.7978 | 79.78% |
| Honey bee toxicity | - | 0.6805 | 68.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8699 | 86.99% |
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 | 99.95% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.86% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.79% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.44% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.90% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.55% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.72% | 91.81% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.52% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.23% | 90.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.00% | 92.12% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.95% | 96.31% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.41% | 98.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.28% | 97.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.14% | 83.82% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.98% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.82% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.49% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.13% | 98.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.82% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.78% | 91.19% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.03% | 96.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.87% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.84% | 89.63% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 91.80% | 99.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.35% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.19% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.95% | 98.75% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.92% | 88.42% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.65% | 100.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 90.42% | 99.23% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.28% | 98.94% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.24% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 90.19% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.06% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.72% | 89.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.88% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.59% | 94.66% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 88.12% | 93.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.84% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.42% | 96.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.41% | 88.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.10% | 96.90% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.94% | 96.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.27% | 95.56% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 84.04% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 83.82% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.38% | 89.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.12% | 96.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.86% | 99.52% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.50% | 90.08% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.35% | 82.86% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.75% | 92.80% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.72% | 97.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.43% | 95.83% |
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 | 139585283 |
| LOTUS | LTS0177563 |
| wikiData | Q77387501 |