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Cryptophycin 15

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 b2bb6fbf-2826-4354-b1fe-dbd5f6929e20
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-(3,4-dihydroxy-4-phenylbutan-2-yl)-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/C35H45ClN2O9/c1-20(2)16-29-35(44)46-27(22(4)31(40)32(41)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(42)37-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,40-41H,12,16,18-19H2,1-5H3,(H,37,42)(H,38,39)/b13-9+
InChI Key JGMGQTJWUKUQAC-UKTHLTGXSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45ClN2O9
Molecular Weight 673.20 g/mol
Exact Mass 672.2813587 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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SCHEMBL10569371
SCHEMBL31294724

2D Structure

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2D Structure of Cryptophycin 15

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9173 91.73%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5977 59.77%
OATP2B1 inhibitior + 0.7163 71.63%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9651 96.51%
P-glycoprotein inhibitior + 0.8716 87.16%
P-glycoprotein substrate + 0.7602 76.02%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.5780 57.80%
CYP2C9 inhibition - 0.8506 85.06%
CYP2C19 inhibition - 0.7490 74.90%
CYP2D6 inhibition - 0.8399 83.99%
CYP1A2 inhibition - 0.8664 86.64%
CYP2C8 inhibition + 0.7580 75.80%
CYP inhibitory promiscuity - 0.8576 85.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6973 69.73%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6139 61.39%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.7519 75.19%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.7381 73.81%
Aromatase binding + 0.5326 53.26%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.7181 71.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6426 64.26%
Fish aquatic toxicity + 0.9696 96.96%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.64% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 93.64% 90.20%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.37% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.88% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.03% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.69% 95.50%
CHEMBL4208 P20618 Proteasome component C5 89.12% 90.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.86% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.54% 92.62%
CHEMBL5957 P21589 5'-nucleotidase 88.52% 97.78%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.20% 89.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.82% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.31% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.25% 99.17%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.24% 99.09%
CHEMBL2535 P11166 Glucose transporter 85.19% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.80% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.56% 92.29%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.41% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.30% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.00% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.31% 90.24%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.15% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.76% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.56% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.52% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.33% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 80.23% 92.98%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.19% 97.64%

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 14501059
LOTUS LTS0121945
wikiData Q105127520