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Cryptophycin 8

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 cc2cfc7b-7246-4c0f-a6f2-9aa583a13c6a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,6R,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44Cl2N2O8/c1-20(2)16-29-35(44)46-27(22(4)32(41)31(37)24-10-7-6-8-11-24)12-9-13-30(40)39-26(33(42)38-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,41H,12,16,18-19H2,1-5H3,(H,38,42)(H,39,40)/b13-9+/t21-,22+,26-,27+,29+,31+,32-/m1/s1
InChI Key TVIRNGFXQVMMGB-OFWIHYRESA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44Cl2N2O8
Molecular Weight 691.60 g/mol
Exact Mass 690.2474718 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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168482-36-8
CHEMBL294909
SCHEMBL12131930
TVIRNGFXQVMMGB-OFWIHYRESA-N
DTXSID101046133
(3S,6R,10R,13E,16S)-16-[(2R,3R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

2D Structure

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2D Structure of Cryptophycin 8

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 - 0.8318 83.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5977 59.77%
OATP2B1 inhibitior - 0.5567 55.67%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9901 99.01%
P-glycoprotein inhibitior + 0.8871 88.71%
P-glycoprotein substrate + 0.7577 75.77%
CYP3A4 substrate + 0.7042 70.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8728 87.28%
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 + 0.7852 78.52%
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 - 0.9378 93.78%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7844 78.44%
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 - 0.6921 69.21%
Acute Oral Toxicity (c) III 0.6390 63.90%
Estrogen receptor binding + 0.7888 78.88%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.7696 76.96%
Aromatase binding + 0.5564 55.64%
PPAR gamma + 0.7920 79.20%
Honey bee toxicity - 0.7039 70.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6426 64.26%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.71% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.89% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 94.54% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.02% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 91.39% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.85% 95.50%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.56% 96.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.26% 89.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.68% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 87.86% 99.09%
CHEMBL5957 P21589 5'-nucleotidase 86.94% 97.78%
CHEMBL4208 P20618 Proteasome component C5 86.66% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.55% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.34% 92.29%
CHEMBL2535 P11166 Glucose transporter 84.72% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.67% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.32% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.61% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.95% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.95% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.53% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.26% 90.24%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.45% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.24% 92.88%
CHEMBL4302 P08183 P-glycoprotein 1 81.07% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.45% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.34% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.10% 93.81%

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 9918016
LOTUS LTS0153046
wikiData Q105265327