PlantaeDB Logo
Login Sign-up

Bleomycin A2'-b

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

Top
Internal ID 1865ceee-2f05-4b07-8c02-de5a7c27b88b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[4-[4-(3-aminopropylcarbamoyl)-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/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/m0/s1
InChI Key LSMWJUCWMOCWBF-CTFVQWALSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H80N18O21S2
Molecular Weight 1369.40 g/mol
Exact Mass 1368.51868398 g/mol
Topological Polar Surface Area (TPSA) 710.00 Ų
XlogP -9.10
Atomic LogP (AlogP) -8.62
H-Bond Acceptor 32
H-Bond Donor 21
Rotatable Bonds 34

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Bleomycin A2'-b

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5699 56.99%
Caco-2 - 0.8606 86.06%
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 + 0.8018 80.18%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.9219 92.19%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8622 86.22%
CYP3A4 substrate + 0.7526 75.26%
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 + 0.8537 85.37%
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 + 0.7103 71.03%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8530 85.30%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7164 71.64%
Acute Oral Toxicity (c) III 0.5917 59.17%
Estrogen receptor binding - 0.5371 53.71%
Androgen receptor binding + 0.8628 86.28%
Thyroid receptor binding + 0.8223 82.23%
Glucocorticoid receptor binding + 0.8337 83.37%
Aromatase binding + 0.8508 85.08%
PPAR gamma + 0.7840 78.40%
Honey bee toxicity - 0.6143 61.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7014 70.14%

Targets

Top

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%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.97% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.04% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 97.81% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.53% 98.05%
CHEMBL2243 O00519 Anandamide amidohydrolase 96.93% 97.53%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.86% 92.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.86% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.85% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.37% 96.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 94.19% 96.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.84% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.31% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.42% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.34% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.30% 97.25%
CHEMBL2885 P07451 Carbonic anhydrase III 92.19% 87.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.12% 95.00%
CHEMBL4208 P20618 Proteasome component C5 91.98% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.91% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.86% 94.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.04% 88.42%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.86% 89.34%
CHEMBL4040 P28482 MAP kinase ERK2 90.86% 83.82%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.37% 85.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.86% 97.79%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 89.55% 82.86%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.84% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.84% 95.17%
CHEMBL5028 O14672 ADAM10 88.32% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.97% 98.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.32% 95.71%
CHEMBL1881 P43116 Prostanoid EP2 receptor 87.17% 93.00%
CHEMBL3776 Q14790 Caspase-8 86.93% 97.06%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.81% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 86.09% 88.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.00% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.77% 94.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.65% 81.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.31% 100.00%
CHEMBL4071 P08311 Cathepsin G 84.98% 94.64%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 84.43% 88.33%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 83.71% 95.48%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.23% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.11% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.18% 91.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.06% 97.21%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.05% 91.38%
CHEMBL1255126 O15151 Protein Mdm4 81.86% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.38% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.25% 95.89%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.33% 95.44%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 101828761
LOTUS LTS0273198
wikiData Q105156644