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Cystodytin E

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 12f1c14d-aef2-440b-959e-a7dab4c8ca2f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones
IUPAC Name (E)-N-[2-hydroxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-2-methylbut-2-enamide
SMILES (Canonical) CC=C(C)C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O
SMILES (Isomeric) C/C=C(\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O
InChI InChI=1S/C22H19N3O3/c1-3-12(2)22(28)24-11-18(27)15-10-17(26)21-19-14(8-9-23-21)13-6-4-5-7-16(13)25-20(15)19/h3-10,18,27H,11H2,1-2H3,(H,24,28)/b12-3+
InChI Key KRUWAHKXRDZFIJ-KGVSQERTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H19N3O3
Molecular Weight 373.40 g/mol
Exact Mass 373.14264148 g/mol
Topological Polar Surface Area (TPSA) 92.20 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEBI:65711
(2E)-N-[2-hydroxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-2-methylbut-2-enamide
(E)-N-[2-hydroxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-2-methylbut-2-enamide
(2E)-N-(2-hydroxy-2-(4-oxo-4H-pyrido(2,3,4-kl)acridin-6-yl)ethyl)-2-methylbut-2-enamide
(E)-N-(2-hydroxy-2-(12-oxo-8,14-diazatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl)-2-methylbut-2-enamide
RefChem:130274
CHEMBL485066
SCHEMBL29378040
Q27134196

2D Structure

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2D Structure of Cystodytin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9668 96.68%
Caco-2 - 0.7791 77.91%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7596 75.96%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8454 84.54%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8858 88.58%
P-glycoprotein inhibitior - 0.5110 51.10%
P-glycoprotein substrate - 0.6284 62.84%
CYP3A4 substrate + 0.6148 61.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.5730 57.30%
CYP2C9 inhibition + 0.5699 56.99%
CYP2C19 inhibition - 0.6358 63.58%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.6131 61.31%
CYP2C8 inhibition + 0.6591 65.91%
CYP inhibitory promiscuity - 0.7873 78.73%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9780 97.80%
Skin irritation - 0.8290 82.90%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7523 75.23%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) III 0.6309 63.09%
Estrogen receptor binding + 0.7392 73.92%
Androgen receptor binding + 0.7848 78.48%
Thyroid receptor binding + 0.6491 64.91%
Glucocorticoid receptor binding + 0.7619 76.19%
Aromatase binding - 0.5514 55.14%
PPAR gamma + 0.8574 85.74%
Honey bee toxicity - 0.9058 90.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.7788 77.88%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.75% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.34% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.71% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 91.68% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 90.73% 90.17%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.05% 96.67%
CHEMBL1914 P06276 Butyrylcholinesterase 88.20% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.58% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.41% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.71% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.16% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.83% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 82.89% 83.82%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.81% 88.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.74% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.70% 98.59%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.64% 92.29%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%

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 23427218
LOTUS LTS0154911
wikiData Q27134196