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Cryptophycin 17

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 f49668df-beed-404a-bce4-917146acee3b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-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)CC(C)C)C(C)C=CC2=CC=CC=C2)CC3=CC(=C(C=C3)O)Cl
SMILES (Isomeric) C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)O)Cl
InChI InChI=1S/C34H41ClN2O7/c1-21(2)17-30-34(42)43-29(22(3)13-14-24-9-6-5-7-10-24)11-8-12-31(39)37-27(19-25-15-16-28(38)26(35)18-25)32(40)36-20-23(4)33(41)44-30/h5-10,12-16,18,21-23,27,29-30,38H,11,17,19-20H2,1-4H3,(H,36,40)(H,37,39)/b12-8+,14-13+/t22-,23-,27-,29+,30+/m1/s1
InChI Key XUZKJXAKKMKMBV-VPXKJLAISA-N
Popularity 0 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) 131.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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Cryptophycin-17
DTXSID301101339
6'-Chloro-O-demethylcryptophycin 4
171674-91-2
Cyclo[(2R)-2-methyl-beta-alanyl-(2S)-2-hydroxy-4-methylpentanoyl-(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-phenyl-2,7-octadienoyl-3-chloro-D-tyrosyl]

2D Structure

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2D Structure of Cryptophycin 17

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9275 92.75%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6617 66.17%
OATP2B1 inhibitior + 0.5770 57.70%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9815 98.15%
P-glycoprotein inhibitior + 0.8829 88.29%
P-glycoprotein substrate + 0.7081 70.81%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8895 88.95%
CYP3A4 inhibition - 0.6947 69.47%
CYP2C9 inhibition - 0.8201 82.01%
CYP2C19 inhibition - 0.6526 65.26%
CYP2D6 inhibition - 0.8542 85.42%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition + 0.7615 76.15%
CYP inhibitory promiscuity - 0.8149 81.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5125 51.25%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9467 94.67%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7741 77.41%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5631 56.31%
Acute Oral Toxicity (c) III 0.6335 63.35%
Estrogen receptor binding + 0.7676 76.76%
Androgen receptor binding + 0.8050 80.50%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding - 0.5185 51.85%
PPAR gamma + 0.8111 81.11%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.72% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.01% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.93% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.27% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.59% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.11% 96.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.09% 89.44%
CHEMBL1937 Q92769 Histone deacetylase 2 90.23% 94.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.94% 95.50%
CHEMBL5957 P21589 5'-nucleotidase 85.77% 97.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.58% 91.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.36% 92.12%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.07% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 84.72% 95.93%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.95% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.62% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.59% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.11% 93.56%
CHEMBL1949 P62937 Cyclophilin A 80.71% 98.57%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.14% 95.34%

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 10699160
NPASS NPC148634
LOTUS LTS0041917
wikiData Q105342735