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GE2270 D1

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 c6d566a1-e2e8-43bc-9364-7be198e11bcd
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-[hydroxy(phenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H49N15O9S6/c1-22(2)37-51-62-30(18-81-51)43(73)56-15-36(70)65-40(41(71)24-8-5-4-6-9-24)52-64-33(21-82-52)49-60-29(17-79-49)39-25(47-61-31(19-78-47)44(74)58-27(14-35(54)69)50-67-38(23(3)83-50)45(75)66-37)11-12-26(57-39)48-63-32(20-80-48)46-59-28(16-77-46)53(76)68-13-7-10-34(68)42(55)72/h4-6,8-9,11-12,17-22,27-28,34,37,40-41,71H,7,10,13-16H2,1-3H3,(H2,54,69)(H2,55,72)(H,56,73)(H,58,74)(H,65,70)(H,66,75)
InChI Key LJXRVDJXWYMJFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H49N15O9S6
Molecular Weight 1232.50 g/mol
Exact Mass 1231.21619524 g/mol
Topological Polar Surface Area (TPSA) 524.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 23
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of GE2270 D1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5999 59.99%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4695 46.95%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.7823 78.23%
OCT2 inhibitior - 0.6811 68.11%
BSEP inhibitior + 0.9755 97.55%
P-glycoprotein inhibitior + 0.7440 74.40%
P-glycoprotein substrate + 0.8428 84.28%
CYP3A4 substrate + 0.7370 73.70%
CYP2C9 substrate + 0.5930 59.30%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.7061 70.61%
CYP2C9 inhibition - 0.8217 82.17%
CYP2C19 inhibition - 0.7617 76.17%
CYP2D6 inhibition - 0.8655 86.55%
CYP1A2 inhibition - 0.8317 83.17%
CYP2C8 inhibition + 0.8276 82.76%
CYP inhibitory promiscuity - 0.9375 93.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6059 60.59%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6714 67.14%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8507 85.07%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8812 88.12%
Acute Oral Toxicity (c) III 0.5907 59.07%
Estrogen receptor binding + 0.6348 63.48%
Androgen receptor binding + 0.7733 77.33%
Thyroid receptor binding + 0.7290 72.90%
Glucocorticoid receptor binding + 0.7068 70.68%
Aromatase binding + 0.7298 72.98%
PPAR gamma + 0.7427 74.27%
Honey bee toxicity - 0.6923 69.23%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.7385 73.85%

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 99.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.09% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.32% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.19% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.13% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.52% 90.17%
CHEMBL3384 Q16512 Protein kinase N1 94.48% 80.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.23% 93.03%
CHEMBL261 P00915 Carbonic anhydrase I 93.89% 96.76%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.05% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.58% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.82% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 89.85% 92.97%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.73% 95.17%
CHEMBL4447 Q9Y337 Kallikrein 5 88.89% 87.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.71% 97.64%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.50% 97.53%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.41% 90.08%
CHEMBL4208 P20618 Proteasome component C5 87.36% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.21% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.07% 96.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.69% 93.10%
CHEMBL5028 O14672 ADAM10 85.46% 97.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.90% 97.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.77% 95.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.05% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.05% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.03% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.38% 89.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.69% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.53% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.04% 97.25%

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 16145581
LOTUS LTS0035488
wikiData Q77497164