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Cryptophycin E

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 3e37315d-c089-4e85-9b19-7eeed6b1fbc9
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
SMILES (Canonical) CC(C)CC(C(=O)OC(CC=CC(=O)NC(CC1=CC(=C(C=C1)OC)Cl)C(=O)NCC(C)C(=O)OC)C(C)C2C(O2)C3=CC=CC=C3)O
SMILES (Isomeric) C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)O)C(=O)OC
InChI InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1
InChI Key XGAUXAIUGBBANH-FFGCSCSXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47ClN2O9
Molecular Weight 687.20 g/mol
Exact Mass 686.2970088 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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Cryptophycin 5
DTXSID701309202
125546-14-7

2D Structure

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2D Structure of Cryptophycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9183 91.83%
Caco-2 - 0.8449 84.49%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7011 70.11%
OATP2B1 inhibitior + 0.7190 71.90%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8965 89.65%
P-glycoprotein inhibitior + 0.8353 83.53%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition + 0.7528 75.28%
CYP2C9 inhibition - 0.7373 73.73%
CYP2C19 inhibition - 0.6442 64.42%
CYP2D6 inhibition - 0.7913 79.13%
CYP1A2 inhibition - 0.7765 77.65%
CYP2C8 inhibition + 0.8559 85.59%
CYP inhibitory promiscuity - 0.7382 73.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7049 70.49%
Carcinogenicity (trinary) Non-required 0.4978 49.78%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8455 84.55%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5092 50.92%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7056 70.56%
Acute Oral Toxicity (c) III 0.5974 59.74%
Estrogen receptor binding + 0.7820 78.20%
Androgen receptor binding + 0.7641 76.41%
Thyroid receptor binding + 0.6074 60.74%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding + 0.5449 54.49%
PPAR gamma + 0.7693 76.93%
Honey bee toxicity - 0.7315 73.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.65% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL240 Q12809 HERG 99.07% 89.76%
CHEMBL4040 P28482 MAP kinase ERK2 98.91% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.98% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.60% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.33% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.98% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.15% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 92.64% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 92.20% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.94% 92.29%
CHEMBL3837 P07711 Cathepsin L 91.93% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.03% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.60% 96.95%
CHEMBL5028 O14672 ADAM10 88.17% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.47% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.37% 89.50%
CHEMBL5957 P21589 5'-nucleotidase 86.74% 97.78%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.57% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.74% 98.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.65% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.35% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.08% 93.56%
CHEMBL4208 P20618 Proteasome component C5 82.97% 90.00%
CHEMBL1801 P00747 Plasminogen 82.08% 92.44%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.56% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.35% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.19% 100.00%

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.
Neurolaena lobata

Cross-Links

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PubChem 11765188
NPASS NPC88773
LOTUS LTS0109560
wikiData Q77380861