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Isobleomycin A2

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 1c92d645-38de-4781-87f8-7fd3bb5f1b71
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name 3-[[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-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1
InChI Key OYVAGSVQBOHSSS-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H84N17O21S3+
Molecular Weight 1415.60 g/mol
Exact Mass 1414.51898128 g/mol
Topological Polar Surface Area (TPSA) 685.00 Ų
XlogP -7.50
Atomic LogP (AlogP) -7.70
H-Bond Acceptor 31
H-Bond Donor 20
Rotatable Bonds 35

Synonyms

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bleomycin
11056-06-7
Isobleomycin A2
Bleomycin sulfate
Bleomycin hydrochloride
NCIMech_000876
CHEMBL439180
NSC146842
NSC-146842
51041-93-1
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isobleomycin A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5651 56.51%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.4224 42.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9219 92.19%
OCT2 inhibitior - 0.8561 85.61%
BSEP inhibitior + 0.9239 92.39%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8608 86.08%
CYP3A4 substrate + 0.7549 75.49%
CYP2C9 substrate - 0.5937 59.37%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.6700 67.00%
CYP2C9 inhibition - 0.7035 70.35%
CYP2C19 inhibition - 0.6794 67.94%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7423 74.23%
CYP2C8 inhibition + 0.8553 85.53%
CYP inhibitory promiscuity - 0.8609 86.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5607 56.07%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9176 91.76%
Ames mutagenesis + 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7074 70.74%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7834 78.34%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding - 0.5415 54.15%
Androgen receptor binding + 0.8580 85.80%
Thyroid receptor binding + 0.8289 82.89%
Glucocorticoid receptor binding + 0.8396 83.96%
Aromatase binding + 0.8533 85.33%
PPAR gamma + 0.7870 78.70%
Honey bee toxicity - 0.6132 61.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8673 86.73%

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%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 99.17% 96.21%
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.00% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 97.50% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 97.09% 92.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.54% 97.36%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.43% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.14% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.23% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.02% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.38% 97.53%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 92.99% 96.28%
CHEMBL4208 P20618 Proteasome component C5 92.88% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.58% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.31% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.10% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.05% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.05% 89.34%
CHEMBL226 P30542 Adenosine A1 receptor 90.24% 95.93%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.98% 88.42%
CHEMBL5028 O14672 ADAM10 89.32% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.95% 97.25%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.48% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.26% 95.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.80% 81.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.12% 85.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.35% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.16% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.14% 94.00%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 85.89% 95.44%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.44% 82.86%
CHEMBL2885 P07451 Carbonic anhydrase III 85.17% 87.45%
CHEMBL1881 P43116 Prostanoid EP2 receptor 84.89% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.77% 89.67%
CHEMBL3776 Q14790 Caspase-8 84.58% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL4071 P08311 Cathepsin G 84.27% 94.64%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 84.25% 88.33%
CHEMBL3784 Q09472 Histone acetyltransferase p300 84.13% 93.33%
CHEMBL2514 O95665 Neurotensin receptor 2 84.01% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.59% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.56% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.55% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.30% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.54% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.26% 94.33%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.20% 95.52%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.95% 95.48%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.86% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.57% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 81.56% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.39% 97.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.35% 88.56%

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 84068
LOTUS LTS0005551
wikiData Q105203557