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Cryptophycin 40

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 f04eef62-df35-4a6a-a39f-2ce39de7c4a2
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-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)CC2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)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[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl
InChI InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31-/m1/s1
InChI Key AQLHQIPWEIVGRR-IPGIDAFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H41ClN2O8
Molecular Weight 641.10 g/mol
Exact Mass 640.2551440 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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Cryptophycin-40
DTXSID201046500
168482-41-5

2D Structure

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2D Structure of Cryptophycin 40

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9469 94.69%
Caco-2 - 0.8064 80.64%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5807 58.07%
OATP2B1 inhibitior + 0.5772 57.72%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.9308 93.08%
P-glycoprotein substrate + 0.7507 75.07%
CYP3A4 substrate + 0.7110 71.10%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition + 0.8006 80.06%
CYP2C9 inhibition - 0.7116 71.16%
CYP2C19 inhibition - 0.5826 58.26%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition - 0.7576 75.76%
CYP2C8 inhibition + 0.7765 77.65%
CYP inhibitory promiscuity - 0.6324 63.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6738 67.38%
Carcinogenicity (trinary) Non-required 0.4692 46.92%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8006 80.06%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6448 64.48%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.7676 76.76%
Androgen receptor binding + 0.7847 78.47%
Thyroid receptor binding + 0.5835 58.35%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.5224 52.24%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.7111 71.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9677 96.77%

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 97.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.22% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.33% 96.09%
CHEMBL5957 P21589 5'-nucleotidase 92.35% 97.78%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.95% 89.44%
CHEMBL3401 O75469 Pregnane X receptor 90.21% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.98% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.50% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.27% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.51% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.42% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL1949 P62937 Cyclophilin A 86.16% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.91% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.58% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.50% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.41% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.46% 97.33%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.42% 99.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.85% 89.67%
CHEMBL4349 Q02083 N-acylsphingosine-amidohydrolase 80.57% 93.00%
CHEMBL4208 P20618 Proteasome component C5 80.41% 90.00%

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 10699331
NPASS NPC129717
LOTUS LTS0198041
wikiData Q77574024