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Cryptophycin 9

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 465ce784-b6c8-465d-9d0e-96a8f8df5c56
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-(3-hydroxy-4-methoxy-4-phenylbutan-2-yl)-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical) CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C(C(C2=CC=CC=C2)OC)O)CC3=CC(=C(C=C3)OC)Cl
SMILES (Isomeric) CC1CNC(=O)C(NC(=O)/C=C/CC(OC(=O)C(OC1=O)CC(C)C)C(C)C(C(C2=CC=CC=C2)OC)O)CC3=CC(=C(C=C3)OC)Cl
InChI InChI=1S/C36H47ClN2O9/c1-21(2)17-30-36(44)47-28(23(4)32(41)33(46-6)25-11-8-7-9-12-25)13-10-14-31(40)39-27(34(42)38-20-22(3)35(43)48-30)19-24-15-16-29(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-28,30,32-33,41H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,40)/b14-10+
InChI Key DALYSCNHWIQSMV-GXDHUFHOSA-N
Popularity 2 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) 149.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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SCHEMBL31294872

2D Structure

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2D Structure of Cryptophycin 9

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 - 0.8280 82.80%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5977 59.77%
OATP2B1 inhibitior + 0.7189 71.89%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.9105 91.05%
P-glycoprotein substrate + 0.7623 76.23%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
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 + 0.7664 76.64%
CYP inhibitory promiscuity - 0.8576 85.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9362 93.62%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7696 76.96%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5199 51.99%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4689 46.89%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding + 0.5942 59.42%
Glucocorticoid receptor binding + 0.7629 76.29%
Aromatase binding + 0.5538 55.38%
PPAR gamma + 0.7846 78.46%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6526 65.26%
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 98.03% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.68% 89.44%
CHEMBL1255126 O15151 Protein Mdm4 92.98% 90.20%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.32% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.71% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.66% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.04% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.83% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.01% 96.09%
CHEMBL5957 P21589 5'-nucleotidase 86.97% 97.78%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.66% 99.09%
CHEMBL4208 P20618 Proteasome component C5 86.17% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.79% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.25% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.86% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 84.63% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.41% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.56% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.55% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.55% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.12% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.79% 92.29%
CHEMBL2535 P11166 Glucose transporter 82.74% 98.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.15% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.99% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.73% 97.33%
CHEMBL4302 P08183 P-glycoprotein 1 81.45% 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 155802024
LOTUS LTS0147161
wikiData Q105103501