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Cryptophycin 19

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 9b581a6a-cc5a-44c0-b963-a27ccc8a0b29
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propan-2-yl-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)C(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
SMILES (Isomeric) C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)C(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
InChI InChI=1S/C34H41ClN2O7/c1-21(2)31-34(41)43-28(22(3)14-15-24-10-7-6-8-11-24)12-9-13-30(38)37-27(32(39)36-20-23(4)33(40)44-31)19-25-16-17-29(42-5)26(35)18-25/h6-11,13-18,21-23,27-28,31H,12,19-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t22-,23-,27-,28+,31+/m1/s1
InChI Key OVOJAAKFACTXHX-IJAGWASISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H41ClN2O7
Molecular Weight 625.10 g/mol
Exact Mass 624.2602293 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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168482-37-9
Cryptophycin-19
OVOJAAKFACTXHX-IJAGWASISA-N
DTXSID801046110

2D Structure

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2D Structure of Cryptophycin 19

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9440 94.40%
Caco-2 - 0.7866 78.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior + 0.5802 58.02%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.9182 91.82%
P-glycoprotein substrate + 0.7174 71.74%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition + 0.5514 55.14%
CYP2C9 inhibition - 0.7623 76.23%
CYP2C19 inhibition - 0.5784 57.84%
CYP2D6 inhibition - 0.8511 85.11%
CYP1A2 inhibition - 0.8181 81.81%
CYP2C8 inhibition + 0.7898 78.98%
CYP inhibitory promiscuity - 0.6338 63.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6938 69.38%
Carcinogenicity (trinary) Non-required 0.5202 52.02%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9323 93.23%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5551 55.51%
skin sensitisation - 0.8595 85.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6462 64.62%
Acute Oral Toxicity (c) III 0.6342 63.42%
Estrogen receptor binding + 0.7267 72.67%
Androgen receptor binding + 0.7620 76.20%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding - 0.5564 55.64%
PPAR gamma + 0.7720 77.20%
Honey bee toxicity - 0.6915 69.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9804 98.04%

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 96.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 94.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL5957 P21589 5'-nucleotidase 94.45% 97.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.50% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.61% 93.99%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.98% 89.44%
CHEMBL1255126 O15151 Protein Mdm4 89.11% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 88.74% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.36% 85.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.21% 89.67%
CHEMBL3401 O75469 Pregnane X receptor 88.13% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.67% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 87.28% 92.98%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.68% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.17% 97.14%
CHEMBL1949 P62937 Cyclophilin A 85.87% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.66% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.07% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.97% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.83% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%

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 10555920
NPASS NPC273801
LOTUS LTS0207380
wikiData Q77375762