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Cryptophycin 26

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 893a9afe-6cb1-4221-a101-8560d767d6c4
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,6R,10R,14R)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-[(E,2S,3R)-2-hydroxy-3-methyl-5-phenylpent-4-enyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclotetradecane-2,5,9,12-tetrone
SMILES (Canonical) CC1CNC(=O)C(NC(=O)CC(OC(=O)C(OC1=O)CC(C)C)CC(C(C)C=CC2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl
SMILES (Isomeric) C[C@@H]1CNC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)C[C@@H]([C@H](C)/C=C/C2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl
InChI InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-26(18-29(39)22(3)11-12-24-9-7-6-8-10-24)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-30(44-5)27(36)16-25/h6-14,16,21-23,26,28-29,31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,29+,31+/m1/s1
InChI Key JVTODUXHSHCQOJ-VYCCHRMBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45ClN2O8
Molecular Weight 657.20 g/mol
Exact Mass 656.2864441 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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168482-38-0
Cryptophycin-26
SCHEMBL22732700
DTXSID501046078

2D Structure

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2D Structure of Cryptophycin 26

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9486 94.86%
Caco-2 - 0.8243 82.43%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5299 52.99%
OATP2B1 inhibitior + 0.7206 72.06%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9198 91.98%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.8686 86.86%
P-glycoprotein substrate + 0.7633 76.33%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 0.8352 83.52%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition + 0.5660 56.60%
CYP2C9 inhibition - 0.8318 83.18%
CYP2C19 inhibition - 0.7484 74.84%
CYP2D6 inhibition - 0.8552 85.52%
CYP1A2 inhibition - 0.8443 84.43%
CYP2C8 inhibition + 0.7690 76.90%
CYP inhibitory promiscuity - 0.7840 78.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7238 72.38%
Carcinogenicity (trinary) Non-required 0.4828 48.28%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9451 94.51%
Skin irritation - 0.7698 76.98%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7616 76.16%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8603 86.03%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7460 74.60%
Acute Oral Toxicity (c) III 0.6278 62.78%
Estrogen receptor binding + 0.7757 77.57%
Androgen receptor binding + 0.8042 80.42%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.7561 75.61%
Aromatase binding + 0.5327 53.27%
PPAR gamma + 0.7658 76.58%
Honey bee toxicity - 0.7039 70.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9725 97.25%

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 98.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.26% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.03% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.65% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.34% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.07% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.46% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.55% 95.50%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.98% 96.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.76% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 90.26% 94.73%
CHEMBL5957 P21589 5'-nucleotidase 89.82% 97.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.23% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 87.44% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.37% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.78% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.77% 89.67%
CHEMBL2535 P11166 Glucose transporter 84.46% 98.75%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.04% 99.09%
CHEMBL1255126 O15151 Protein Mdm4 83.78% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.45% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.77% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%

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 10794404
NPASS NPC291440
LOTUS LTS0223356
wikiData Q77490685