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Cryptophycin 29

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 c84f12a6-7ed0-46c4-ac0e-4b41a4950ca5
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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) CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCCC(=O)O1)CC2=CC(=C(C=C2)OC)Cl)C(C)C=CC3=CC=CC=C3
SMILES (Isomeric) C[C@H](/C=C/C1=CC=CC=C1)[C@@H]2C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O2)CC(C)C)CC3=CC(=C(C=C3)OC)Cl
InChI InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1
InChI Key XFXOMGLTDWTPTP-SEZBCZDQSA-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) 120.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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Cryptophycin-29

2D Structure

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2D Structure of Cryptophycin 29

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9257 92.57%
Caco-2 - 0.8017 80.17%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6577 65.77%
OATP2B1 inhibitior + 0.7188 71.88%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.9351 93.51%
P-glycoprotein substrate + 0.7228 72.28%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8826 88.26%
CYP3A4 inhibition + 0.6490 64.90%
CYP2C9 inhibition - 0.7629 76.29%
CYP2C19 inhibition - 0.5863 58.63%
CYP2D6 inhibition - 0.8571 85.71%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition + 0.8046 80.46%
CYP inhibitory promiscuity - 0.6734 67.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7438 74.38%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9472 94.72%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8946 89.46%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5574 55.74%
skin sensitisation - 0.8582 85.82%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4709 47.09%
Acute Oral Toxicity (c) III 0.6411 64.11%
Estrogen receptor binding + 0.7616 76.16%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding + 0.6093 60.93%
Glucocorticoid receptor binding + 0.7896 78.96%
Aromatase binding - 0.5248 52.48%
PPAR gamma + 0.8050 80.50%
Honey bee toxicity - 0.7185 71.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9711 97.11%

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 97.49% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.40% 96.61%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 97.37% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.90% 93.99%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 95.11% 89.44%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 94.77% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.60% 86.33%
CHEMBL5957 P21589 5'-nucleotidase 93.83% 97.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.82% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.80% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 89.63% 90.20%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.09% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.77% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.27% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.87% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 85.18% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 85.01% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 84.42% 92.98%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 84.36% 99.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.76% 92.88%
CHEMBL1949 P62937 Cyclophilin A 80.68% 98.57%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.64% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.15% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.00% 89.50%

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.
Acmella ciliata
Neurolaena lobata

Cross-Links

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PubChem 10371754
NPASS NPC92212
LOTUS LTS0179664
wikiData Q105266038