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Bleomycin A2'-A

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 65e9e2d6-9e71-4b79-9586-3de6880f69bc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name [(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3S,4R)-5-[[(2R,3S)-1-[2-[4-[4-(4-aminobutylcarbamoyl)-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)
SMILES (Isomeric)
InChI InChI=1S/C54H82N18O21S2/c1-19-32(69-45(72-43(19)58)24(11-30(57)76)64-12-23(56)44(59)82)49(86)71-34(40(25-13-61-18-65-25)91-53-42(38(80)36(78)28(14-73)90-53)92-52-39(81)41(93-54(60)88)37(79)29(15-74)89-52)50(87)66-21(3)35(77)20(2)46(83)70-33(22(4)75)48(85)63-10-7-31-67-27(17-94-31)51-68-26(16-95-51)47(84)62-9-6-5-8-55/h13,16-18,20-24,28-29,33-42,52-53,64,73-75,77-81H,5-12,14-15,55-56H2,1-4H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t20-,21+,22+,23-,24+,28+,29-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,52+,53+/m1/s1
InChI Key HRWUAXHZSYGTMF-MNDGTESASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H82N18O21S2
Molecular Weight 1383.50 g/mol
Exact Mass 1382.53433404 g/mol
Topological Polar Surface Area (TPSA) 710.00 Ų
XlogP -8.70
Atomic LogP (AlogP) -8.23
H-Bond Acceptor 32
H-Bond Donor 21
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bleomycin A2'-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5699 56.99%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.4289 42.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8026 80.26%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.9219 92.19%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.9298 92.98%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8622 86.22%
CYP3A4 substrate + 0.7534 75.34%
CYP2C9 substrate - 0.5927 59.27%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition + 0.6770 67.70%
CYP2C9 inhibition - 0.7035 70.35%
CYP2C19 inhibition - 0.6804 68.04%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.7817 78.17%
CYP2C8 inhibition + 0.8523 85.23%
CYP inhibitory promiscuity - 0.7240 72.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5624 56.24%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7745 77.45%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis + 0.9900 99.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7148 71.48%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7195 71.95%
Acute Oral Toxicity (c) III 0.5917 59.17%
Estrogen receptor binding - 0.5472 54.72%
Androgen receptor binding + 0.8646 86.46%
Thyroid receptor binding + 0.8310 83.10%
Glucocorticoid receptor binding + 0.8449 84.49%
Aromatase binding + 0.8547 85.47%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.6161 61.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7014 70.14%

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 99.59% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 99.02% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 97.84% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.50% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 96.79% 97.53%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.48% 92.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.07% 97.36%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 95.32% 96.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.48% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.70% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.60% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.85% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.60% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.38% 97.25%
CHEMBL4208 P20618 Proteasome component C5 92.17% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.96% 99.23%
CHEMBL2885 P07451 Carbonic anhydrase III 90.90% 87.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.90% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.85% 88.42%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.42% 82.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.75% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.06% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.65% 94.75%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 88.65% 88.33%
CHEMBL4040 P28482 MAP kinase ERK2 88.55% 83.82%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 88.52% 88.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.50% 85.00%
CHEMBL1881 P43116 Prostanoid EP2 receptor 88.41% 93.00%
CHEMBL5028 O14672 ADAM10 88.32% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.29% 95.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.29% 98.33%
CHEMBL3776 Q14790 Caspase-8 88.05% 97.06%
CHEMBL2996 Q05655 Protein kinase C delta 87.32% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.82% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.69% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.48% 91.38%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.19% 94.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.16% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.84% 97.09%
CHEMBL4071 P08311 Cathepsin G 85.72% 94.64%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.28% 95.48%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.14% 81.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.09% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.23% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.92% 91.24%
CHEMBL1255126 O15151 Protein Mdm4 80.91% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.49% 93.00%
CHEMBL3384 Q16512 Protein kinase N1 80.45% 80.71%

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 139589346
LOTUS LTS0155472
wikiData Q105032872