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Cerexin 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 33f66abb-6c32-46c0-aee3-dcd7ae9d898d
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2R,3S)-2-[[(2R)-2-[[2-[[(2R,3R)-2-[[(2S,4S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H107N15O17/c1-7-9-10-11-12-13-14-15-16-17-21-28-56(90)76-50(34-53(71)87)66(97)82-58(39(3)4)68(99)81-47(31-42-24-19-18-20-25-42)61(92)79-52(36-55(73)89)63(94)80-51(35-54(72)88)62(93)78-49(33-44(86)29-30-70)65(96)84-60(41(6)85)67(98)75-38-57(91)77-48(64(95)83-59(69(100)101)40(5)8-2)32-43-37-74-46-27-23-22-26-45(43)46/h18-20,22-27,37,39-41,44,47-52,58-60,74,85-86H,7-17,21,28-36,38,70H2,1-6H3,(H2,71,87)(H2,72,88)(H2,73,89)(H,75,98)(H,76,90)(H,77,91)(H,78,93)(H,79,92)(H,80,94)(H,81,99)(H,82,97)(H,83,95)(H,84,96)(H,100,101)/t40-,41+,44-,47+,48+,49-,50+,51+,52-,58+,59+,60+/m0/s1
InChI Key ZDZVUYXFDHKIKT-BGTBYPPESA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C69H107N15O17
Molecular Weight 1418.70 g/mol
Exact Mass 1417.79693700 g/mol
Topological Polar Surface Area (TPSA) 540.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 17
H-Bond Donor 18
Rotatable Bonds 50

Synonyms

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55467-34-0
RefChem:918254
(2R,3S)-2-(((2R)-2-((2-(((2R,3R)-2-(((2S,4S)-6-amino-2-(((2R)-4-amino-2-(((2S)-4-amino-2-(((2R)-2-(((2R)-2-(((2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl)amino)-3-methylbutanoyl)amino)-3-phenylpropanoyl)amino)-4-oxobutanoyl)amino)-4-oxobutanoyl)amino)-4-hydroxyhexanoyl)amino)-3-hydroxybutanoyl)amino)acetyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-methylpentanoic acid
GP-3
SCHEMBL29397369
CHEBI:225194

2D Structure

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2D Structure of Cerexin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9469 94.69%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4515 45.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8339 83.39%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9693 96.93%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8608 86.08%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.7723 77.23%
CYP3A4 inhibition - 0.6405 64.05%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.8022 80.22%
CYP2D6 inhibition - 0.8563 85.63%
CYP1A2 inhibition - 0.8806 88.06%
CYP2C8 inhibition + 0.7156 71.56%
CYP inhibitory promiscuity - 0.7260 72.60%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7999 79.99%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7306 73.06%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8871 88.71%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7346 73.46%
Acute Oral Toxicity (c) III 0.6034 60.34%
Estrogen receptor binding + 0.5489 54.89%
Androgen receptor binding + 0.6877 68.77%
Thyroid receptor binding + 0.7111 71.11%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.7605 76.05%
PPAR gamma + 0.7564 75.64%
Honey bee toxicity - 0.7923 79.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8986 89.86%

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
CHEMBL2581 P07339 Cathepsin D 99.98% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL3837 P07711 Cathepsin L 99.41% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.90% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 98.74% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.67% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.04% 97.23%
CHEMBL230 P35354 Cyclooxygenase-2 97.07% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.46% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.38% 92.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.54% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.27% 95.56%
CHEMBL3176 O43603 Galanin receptor 2 93.91% 98.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.57% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.41% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.75% 97.64%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 91.51% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.49% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.98% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.90% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 90.75% 87.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.55% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 90.18% 100.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 89.64% 96.28%
CHEMBL4581 P52732 Kinesin-like protein 1 89.36% 93.18%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.12% 88.42%
CHEMBL2535 P11166 Glucose transporter 88.92% 98.75%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.84% 89.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.79% 95.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.27% 96.67%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 87.25% 98.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.24% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.91% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 86.62% 94.73%
CHEMBL1781 P11387 DNA topoisomerase I 86.49% 97.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.97% 96.47%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.93% 95.48%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.47% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.30% 96.90%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.90% 95.56%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.95% 82.86%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.62% 95.52%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.35% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL3891 P07384 Calpain 1 80.53% 93.04%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.34% 85.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.15% 96.95%

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 85470805
LOTUS LTS0028483
wikiData Q104394272