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Cryptophycin 14

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 facdfe9d-b0c2-4baa-8f20-0a50b09bd1d1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6S,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoyl]amino]-2-methylpropanoic acid
SMILES (Canonical) CC(CNC(=O)C(CC1=CC(=C(C=C1)OC)Cl)NC(=O)C=CCC(C(C)C=CC2=CC=CC=C2)O)C(=O)O
SMILES (Isomeric) C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@@H](C)/C=C/C2=CC=CC=C2)O)C(=O)O
InChI InChI=1S/C29H35ClN2O6/c1-19(12-13-21-8-5-4-6-9-21)25(33)10-7-11-27(34)32-24(28(35)31-18-20(2)29(36)37)17-22-14-15-26(38-3)23(30)16-22/h4-9,11-16,19-20,24-25,33H,10,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/b11-7+,13-12+/t19-,20-,24+,25-/m0/s1
InChI Key OURPIRNGWYKWOO-JMTZPVHYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35ClN2O6
Molecular Weight 543.00 g/mol
Exact Mass 542.2183645 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cryptophycin 14

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8772 87.72%
Caco-2 - 0.8093 80.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.8343 83.43%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8649 86.49%
BSEP inhibitior + 0.9389 93.89%
P-glycoprotein inhibitior + 0.8155 81.55%
P-glycoprotein substrate + 0.5532 55.32%
CYP3A4 substrate + 0.6535 65.35%
CYP2C9 substrate - 0.6011 60.11%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.6450 64.50%
CYP2C9 inhibition - 0.7673 76.73%
CYP2C19 inhibition - 0.5382 53.82%
CYP2D6 inhibition - 0.7402 74.02%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition + 0.7981 79.81%
CYP inhibitory promiscuity - 0.6466 64.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7449 74.49%
Carcinogenicity (trinary) Non-required 0.5948 59.48%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9657 96.57%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7434 74.34%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5262 52.62%
skin sensitisation - 0.8741 87.41%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8025 80.25%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.5994 59.94%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.5967 59.67%
Glucocorticoid receptor binding + 0.7242 72.42%
Aromatase binding - 0.5816 58.16%
PPAR gamma + 0.6591 65.91%
Honey bee toxicity - 0.8208 82.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5048 50.48%
Fish aquatic toxicity + 0.9901 99.01%

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 99.11% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.36% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.24% 96.00%
CHEMBL1255126 O15151 Protein Mdm4 97.58% 90.20%
CHEMBL4040 P28482 MAP kinase ERK2 97.46% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.77% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.31% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.89% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.01% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.93% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.71% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.68% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.71% 86.33%
CHEMBL3837 P07711 Cathepsin L 89.11% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.23% 100.00%
CHEMBL2535 P11166 Glucose transporter 87.21% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.76% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.39% 89.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.29% 89.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.22% 90.24%
CHEMBL5028 O14672 ADAM10 84.03% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.97% 93.56%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.29% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 82.87% 94.73%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 82.02% 92.86%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.81% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 155802253
LOTUS LTS0181647
wikiData Q105200372