[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
| Internal ID | 924f5bca-198b-4037-87b6-3b84c601da6f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate |
| SMILES (Canonical) | CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O |
| SMILES (Isomeric) | CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O |
| InChI | InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76) |
| InChI Key | QYOAUOAXCQAEMW-UHFFFAOYSA-N |
| Popularity | 271 references in papers |
| Molecular Formula | C57H89N19O21S2 |
| Molecular Weight | 1440.60 g/mol |
| Exact Mass | 1439.59218327 g/mol |
| Topological Polar Surface Area (TPSA) | 722.00 Ų |
| XlogP | -8.80 |
| Atomic LogP (AlogP) | -8.25 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 39 |
| Pingyangmycin |
| Bleomycetin |
| 11116-32-8 |
| Bleomycin A5 hydrochloride |
| Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]- |
| NSC-350895 |
| (Bleomycin A5) |
| CHEMBL2002141 |
| BCP23597 |
| NSC350895 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/pingyangmycin.jpg "2D Structure of [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7037 | 70.37% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4705 | 47.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8008 | 80.08% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9219 | 92.19% |
| OCT2 inhibitior | - | 0.8811 | 88.11% |
| BSEP inhibitior | + | 0.9491 | 94.91% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.7553 | 75.53% |
| CYP2C9 substrate | - | 0.5927 | 59.27% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.5439 | 54.39% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7421 | 74.21% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | - | 0.7913 | 79.13% |
| CYP2C8 inhibition | + | 0.8567 | 85.67% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | + | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7162 | 71.62% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8518 | 85.18% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7036 | 70.36% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | - | 0.5756 | 57.56% |
| Androgen receptor binding | + | 0.8624 | 86.24% |
| Thyroid receptor binding | + | 0.8218 | 82.18% |
| Glucocorticoid receptor binding | + | 0.8451 | 84.51% |
| Aromatase binding | + | 0.8500 | 85.00% |
| PPAR gamma | + | 0.7799 | 77.99% |
| Honey bee toxicity | - | 0.6137 | 61.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7585 | 75.85% |
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 | 99.69% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 99.05% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.84% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.43% | 98.05% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 97.33% | 97.53% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.19% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 96.71% | 96.28% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.37% | 97.36% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.98% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.48% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.88% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.60% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.59% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.55% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.18% | 99.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.11% | 88.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.59% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.41% | 82.86% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.07% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.39% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.18% | 95.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.02% | 87.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.84% | 97.23% |
| CHEMBL1881 | P43116 | Prostanoid EP2 receptor | 88.41% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.41% | 98.33% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.94% | 94.64% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 87.70% | 88.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.60% | 97.06% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.26% | 88.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.98% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.97% | 89.34% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.88% | 85.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.82% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.79% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.13% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.00% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.52% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.25% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.11% | 94.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.03% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.87% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.37% | 93.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.08% | 97.29% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.63% | 95.48% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.59% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.44% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.10% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.02% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.00% | 85.14% |
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 | 84046 |
| LOTUS | LTS0044274 |
| wikiData | Q2095702 |