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Cryptophycin 25

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 58689237-c536-4953-8793-6e58eeb793a3
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (13E)-16-(4-bromo-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44BrClN2O8/c1-20(2)16-29-35(44)46-27(22(4)32(41)31(36)24-10-7-6-8-11-24)12-9-13-30(40)39-26(33(42)38-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(37)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,41H,12,16,18-19H2,1-5H3,(H,38,42)(H,39,40)/b13-9+
InChI Key HFOAOOZWWATFPH-UKTHLTGXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44BrClN2O8
Molecular Weight 736.10 g/mol
Exact Mass 734.19696 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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SCHEMBL31243102

2D Structure

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2D Structure of Cryptophycin 25

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9271 92.71%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5535 55.35%
OATP2B1 inhibitior + 0.5802 58.02%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.8805 88.05%
P-glycoprotein substrate + 0.7536 75.36%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8709 87.09%
CYP3A4 inhibition + 0.5493 54.93%
CYP2C9 inhibition - 0.8141 81.41%
CYP2C19 inhibition - 0.7204 72.04%
CYP2D6 inhibition - 0.8415 84.15%
CYP1A2 inhibition - 0.8368 83.68%
CYP2C8 inhibition + 0.7736 77.36%
CYP inhibitory promiscuity - 0.7987 79.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6648 66.48%
Carcinogenicity (trinary) Non-required 0.4758 47.58%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8135 81.35%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5578 55.78%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.7306 73.06%
Aromatase binding + 0.5336 53.36%
PPAR gamma + 0.7651 76.51%
Honey bee toxicity - 0.7017 70.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6326 63.26%
Fish aquatic toxicity + 0.9738 97.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.34% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.62% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.78% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.53% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 92.29% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.18% 95.50%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.10% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.17% 97.25%
CHEMBL5957 P21589 5'-nucleotidase 88.56% 97.78%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.30% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.25% 92.62%
CHEMBL4208 P20618 Proteasome component C5 87.28% 90.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.30% 99.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.10% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.89% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.78% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.64% 99.15%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.08% 100.00%
CHEMBL2535 P11166 Glucose transporter 84.94% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 84.63% 94.73%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.28% 92.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.15% 97.33%
CHEMBL4302 P08183 P-glycoprotein 1 83.33% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.04% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.89% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.11% 91.07%

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 155802083
LOTUS LTS0098646
wikiData Q105109645