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Phleomycin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b0584468-2352-4ae6-9005-bc65ab2b8c3e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1
InChI Key QRBLKGHRWFGINE-UGWAGOLRSA-N
Popularity 173 references in papers

Physical and Chemical Properties

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Molecular Formula C51H75N17O21S2
Molecular Weight 1326.40 g/mol
Exact Mass 1325.47648482 g/mol
Topological Polar Surface Area (TPSA) 702.00 Ų
XlogP -10.20
Atomic LogP (AlogP) -9.34
H-Bond Acceptor 31
H-Bond Donor 20
Rotatable Bonds 31

Synonyms

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NSC 61586
Phleomycins
BN3E7WJN9X
UNII-BN3E7WJN9X
NSC-616586
11006-33-0
NSC-61586
1422270-80-1
NSC 616586
SCHEMBL5058616
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phleomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6104 61.04%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4347 43.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9219 92.19%
OCT2 inhibitior - 0.8561 85.61%
BSEP inhibitior + 0.9238 92.38%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8633 86.33%
CYP3A4 substrate + 0.7592 75.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.5769 57.69%
CYP2C9 inhibition - 0.7484 74.84%
CYP2C19 inhibition - 0.7321 73.21%
CYP2D6 inhibition - 0.8487 84.87%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.8627 86.27%
CYP inhibitory promiscuity - 0.7967 79.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5825 58.25%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7126 71.26%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6824 68.24%
skin sensitisation - 0.8285 82.85%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7600 76.00%
Acute Oral Toxicity (c) III 0.5915 59.15%
Estrogen receptor binding - 0.6105 61.05%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding + 0.8133 81.33%
Glucocorticoid receptor binding + 0.8619 86.19%
Aromatase binding + 0.8378 83.78%
PPAR gamma + 0.7953 79.53%
Honey bee toxicity - 0.6120 61.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7311 73.11%

Targets

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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 99.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.45% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.25% 96.21%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 98.01% 92.68%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.75% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.05% 92.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 96.78% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.50% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.50% 89.34%
CHEMBL4208 P20618 Proteasome component C5 95.18% 90.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.31% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.71% 98.05%
CHEMBL3437 Q16853 Amine oxidase, copper containing 93.11% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.32% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 92.02% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 91.35% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.06% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.35% 96.90%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.62% 95.56%
CHEMBL233 P35372 Mu opioid receptor 89.52% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.51% 93.56%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL1881 P43116 Prostanoid EP2 receptor 88.96% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.89% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.90% 89.67%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 87.88% 97.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.87% 97.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.74% 91.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL5028 O14672 ADAM10 86.51% 97.50%
CHEMBL1628481 P35414 Apelin receptor 86.50% 97.89%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 86.45% 88.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.27% 95.89%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.68% 82.86%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.21% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.12% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.04% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.01% 94.00%
CHEMBL3784 Q09472 Histone acetyltransferase p300 84.54% 93.33%
CHEMBL3401 O75469 Pregnane X receptor 84.04% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.94% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.66% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.62% 93.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 82.49% 96.28%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.31% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.17% 93.03%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.05% 97.53%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.49% 88.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.11% 85.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.77% 97.47%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.57% 95.48%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.50% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.33% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.29% 96.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 72511
LOTUS LTS0165314
wikiData Q105226183