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GE37468 A

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 c8e19f2b-a6ef-42b1-8186-f9b0b29f04b9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[2-[26-(2-amino-2-oxoethyl)-19-benzyl-9-hydroxy-12-[(4-hydroxyphenyl)methyl]-7,30-dimethyl-11,14,21,28-tetraoxo-31-oxa-4,17,24,41-tetrathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),18(45),22,25(44),29,32(43),33(38),34,36,39-dodecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H52N14O12S5/c1-25-16-43(76)73-46(25)57-71-41(24-90-57)56-67-37(20-86-56)45-32(14-15-33(63-45)53-68-38(21-87-53)48(78)61-26(2)47(77)62-27(3)59(83)84)52-72-44(28(4)85-52)51(81)65-35(19-42(60)75)55-70-39(22-89-55)49(79)64-34(17-29-8-6-5-7-9-29)54-69-40(23-88-54)50(80)66-36(58(73)82)18-30-10-12-31(74)13-11-30/h5-15,20-22,24-25,34-36,40,43,46,74,76H,2-3,16-19,23H2,1,4H3,(H2,60,75)(H,61,78)(H,62,77)(H,64,79)(H,65,81)(H,66,80)(H,83,84)
InChI Key AABZZWPMCAZHFC-UHFFFAOYSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C59H52N14O12S5
Molecular Weight 1309.50 g/mol
Exact Mass 1308.24926902 g/mol
Topological Polar Surface Area (TPSA) 528.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 23
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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GE37468 A

2D Structure

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2D Structure of GE37468 A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5686 56.86%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4746 47.46%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9466 94.66%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8515 85.15%
CYP3A4 substrate + 0.7553 75.53%
CYP2C9 substrate - 0.8017 80.17%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.9201 92.01%
CYP2C9 inhibition - 0.7774 77.74%
CYP2C19 inhibition - 0.7262 72.62%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.7526 75.26%
CYP2C8 inhibition + 0.8767 87.67%
CYP inhibitory promiscuity - 0.8656 86.56%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5280 52.80%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7670 76.70%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6963 69.63%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8277 82.77%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8599 85.99%
Acute Oral Toxicity (c) III 0.5699 56.99%
Estrogen receptor binding + 0.5753 57.53%
Androgen receptor binding + 0.7835 78.35%
Thyroid receptor binding + 0.7584 75.84%
Glucocorticoid receptor binding + 0.7734 77.34%
Aromatase binding + 0.7521 75.21%
PPAR gamma + 0.7771 77.71%
Honey bee toxicity - 0.6323 63.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL2243 O00519 Anandamide amidohydrolase 98.61% 97.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.23% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.21% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.52% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.54% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.95% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.90% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.53% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 92.23% 83.82%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.39% 85.11%
CHEMBL4447 Q9Y337 Kallikrein 5 90.18% 87.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.80% 97.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.16% 95.50%
CHEMBL3384 Q16512 Protein kinase N1 88.16% 80.71%
CHEMBL4208 P20618 Proteasome component C5 87.57% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.23% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.83% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.99% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.25% 82.38%
CHEMBL268 P43235 Cathepsin K 84.17% 96.85%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.04% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.88% 99.15%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.77% 88.00%
CHEMBL3401 O75469 Pregnane X receptor 80.36% 94.73%

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 16137301
LOTUS LTS0030537
wikiData Q75064540