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Cerexin-D2

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 1d990fb5-bb5f-4163-af8e-6b84dcb25106
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-(3-hydroxydecanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES (Canonical) CCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)O)O
SMILES (Isomeric) CCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)O)O
InChI InChI=1S/C65H99N15O17/c1-7-9-10-11-15-22-40(82)29-52(86)72-46(30-49(67)83)62(93)78-54(35(3)4)64(95)77-44(27-38-20-13-12-14-21-38)58(89)75-48(32-51(69)85)60(91)76-47(31-50(68)84)59(90)74-43(25-18-19-26-66)57(88)80-56(37(6)81)63(94)71-34-53(87)73-45(61(92)79-55(65(96)97)36(5)8-2)28-39-33-70-42-24-17-16-23-41(39)42/h12-14,16-17,20-21,23-24,33,35-37,40,43-48,54-56,70,81-82H,7-11,15,18-19,22,25-32,34,66H2,1-6H3,(H2,67,83)(H2,68,84)(H2,69,85)(H,71,94)(H,72,86)(H,73,87)(H,74,90)(H,75,89)(H,76,91)(H,77,95)(H,78,93)(H,79,92)(H,80,88)(H,96,97)
InChI Key GPMJKHRJEQJBBN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C65H99N15O17
Molecular Weight 1362.60 g/mol
Exact Mass 1361.73433675 g/mol
Topological Polar Surface Area (TPSA) 540.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.53
H-Bond Acceptor 17
H-Bond Donor 18
Rotatable Bonds 46

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cerexin-D2

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 - 0.8663 86.63%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4515 45.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8446 84.46%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9738 97.38%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8536 85.36%
CYP3A4 substrate + 0.7140 71.40%
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 + 0.6988 69.88%
CYP inhibitory promiscuity - 0.7260 72.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6381 63.81%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7999 79.99%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7415 74.15%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6823 68.23%
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 - 0.6603 66.03%
Acute Oral Toxicity (c) III 0.6034 60.34%
Estrogen receptor binding + 0.5637 56.37%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.6893 68.93%
Glucocorticoid receptor binding + 0.7926 79.26%
Aromatase binding + 0.7514 75.14%
PPAR gamma + 0.7489 74.89%
Honey bee toxicity - 0.7763 77.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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 99.96% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.44% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 99.17% 90.20%
CHEMBL3837 P07711 Cathepsin L 98.48% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.35% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 98.17% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.26% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.69% 98.33%
CHEMBL2885 P07451 Carbonic anhydrase III 94.96% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.69% 91.81%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.67% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.85% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 93.01% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.69% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.46% 92.08%
CHEMBL2514 O95665 Neurotensin receptor 2 92.28% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.85% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 91.29% 93.18%
CHEMBL3176 O43603 Galanin receptor 2 91.11% 98.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.05% 97.29%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 91.02% 96.28%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.29% 100.00%
CHEMBL2535 P11166 Glucose transporter 89.11% 98.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.83% 97.64%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 88.41% 98.94%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.08% 88.42%
CHEMBL1781 P11387 DNA topoisomerase I 86.98% 97.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.06% 96.67%
CHEMBL230 P35354 Cyclooxygenase-2 85.96% 89.63%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.59% 89.33%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 85.55% 95.48%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.47% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 85.34% 94.73%
CHEMBL4393 P39900 Matrix metalloproteinase 12 85.28% 92.22%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.08% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.37% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.02% 91.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.18% 90.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.15% 95.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.08% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.84% 93.03%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.82% 82.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.53% 89.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.41% 94.66%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.14% 96.95%

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 139587048
LOTUS LTS0181021
wikiData Q77520292