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Zorbamycin 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

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Internal ID 129ee9a9-59d6-4024-ba7b-56bc19634b57
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name [2-[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-[[6-[[(2S)-1-[2-[4-[4-[(3-amino-3-iminopropyl)carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H81N19O21S2/c1-18-32(70-45(73-43(18)59)24(11-30(58)77)65-12-22(55)44(60)83)49(87)72-34(40(25-13-62-17-66-25)92-53-42(38(81)36(79)21(4)90-53)93-52-39(82)41(94-54(61)89)37(80)28(14-75)91-52)50(88)68-23(7-10-74)35(78)19(2)46(84)71-33(20(3)76)48(86)64-9-6-31-67-27(16-95-31)51-69-26(15-96-51)47(85)63-8-5-29(56)57/h13,15-17,19-24,28,33-42,52-53,65,74-76,78-82H,5-12,14,55H2,1-4H3,(H3,56,57)(H2,58,77)(H2,60,83)(H2,61,89)(H,62,66)(H,63,85)(H,64,86)(H,68,88)(H,71,84)(H,72,87)(H2,59,70,73)/t19?,20?,21?,22-,23?,24-,28?,33-,34-,35?,36?,37?,38?,39?,40-,41?,42?,52?,53?/m0/s1
InChI Key MBXBZPPTVVAPCU-KGVKYHRPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H81N19O21S2
Molecular Weight 1396.50 g/mol
Exact Mass 1395.52958302 g/mol
Topological Polar Surface Area (TPSA) 733.00 Ų
XlogP -9.80
Atomic LogP (AlogP) -8.26
H-Bond Acceptor 32
H-Bond Donor 22
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Zorbamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5516 55.16%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.4333 43.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8027 80.27%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9019 90.19%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.9363 93.63%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8649 86.49%
CYP3A4 substrate + 0.7560 75.60%
CYP2C9 substrate - 0.5934 59.34%
CYP2D6 substrate - 0.8480 84.80%
CYP3A4 inhibition + 0.6957 69.57%
CYP2C9 inhibition - 0.7026 70.26%
CYP2C19 inhibition - 0.6927 69.27%
CYP2D6 inhibition - 0.8685 86.85%
CYP1A2 inhibition - 0.7503 75.03%
CYP2C8 inhibition + 0.8581 85.81%
CYP inhibitory promiscuity - 0.8080 80.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5708 57.08%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7681 76.81%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis + 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7099 70.99%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5863 58.63%
Acute Oral Toxicity (c) III 0.5850 58.50%
Estrogen receptor binding - 0.5399 53.99%
Androgen receptor binding + 0.8353 83.53%
Thyroid receptor binding + 0.8354 83.54%
Glucocorticoid receptor binding + 0.8483 84.83%
Aromatase binding + 0.8509 85.09%
PPAR gamma + 0.7936 79.36%
Honey bee toxicity - 0.5998 59.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7652 76.52%

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 99.56% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 99.28% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 99.26% 97.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 99.09% 96.21%
CHEMBL2581 P07339 Cathepsin D 98.15% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 97.97% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 97.15% 97.53%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.65% 92.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.33% 99.23%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 94.73% 96.28%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.57% 95.00%
CHEMBL4822 P56817 Beta-secretase 1 93.61% 97.35%
CHEMBL1937 Q92769 Histone deacetylase 2 93.58% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.42% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.13% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.91% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.52% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.76% 97.79%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 90.51% 97.88%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.37% 85.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.70% 89.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.55% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.26% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.05% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.29% 90.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.47% 88.42%
CHEMBL3776 Q14790 Caspase-8 86.28% 97.06%
CHEMBL5028 O14672 ADAM10 86.07% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.51% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.73% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.66% 95.17%
CHEMBL1881 P43116 Prostanoid EP2 receptor 84.51% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.36% 94.00%
CHEMBL4071 P08311 Cathepsin G 84.06% 94.64%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.84% 82.86%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.57% 89.67%
CHEMBL4208 P20618 Proteasome component C5 83.48% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.09% 95.89%
CHEMBL3959 P16083 Quinone reductase 2 82.96% 89.49%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.86% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.66% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.27% 91.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.06% 97.47%
CHEMBL1628481 P35414 Apelin receptor 80.61% 97.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.29% 89.00%

Plants that contains it

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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

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PubChem 139588539
LOTUS LTS0175816
wikiData Q105161016