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cystodytin H

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 9bc31a5d-5eca-497f-8775-98d9c120ea82
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridones > Pyrido[2,3,4-kl]acridones
IUPAC Name [2-(3-methylbut-2-enoylamino)-1-(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] (E)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34
SMILES (Isomeric) CCCCCCCC/C=C/CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34
InChI InChI=1S/C40H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(46)47-35(28-42-36(45)26-29(2)3)32-27-34(44)40-38-31(24-25-41-40)30-21-19-20-22-33(30)43-39(32)38/h11-12,19-22,24-27,35H,4-10,13-18,23,28H2,1-3H3,(H,42,45)/b12-11+
InChI Key VIBRCGDWEDQVOU-VAWYXSNFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H51N3O4
Molecular Weight 637.80 g/mol
Exact Mass 637.38795712 g/mol
Topological Polar Surface Area (TPSA) 98.20 Ų
XlogP 10.30
Atomic LogP (AlogP) 9.39
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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CHEBI:65714
2-[(3-methylbut-2-enoyl)amino]-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-octadec-9-enoate
CHEMBL501765
Q27134199
[2-(3-methylbut-2-enoylamino)-1-(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] (E)-octadec-9-enoate

2D Structure

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2D Structure of cystodytin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6970 69.70%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8546 85.46%
P-glycoprotein substrate + 0.6129 61.29%
CYP3A4 substrate + 0.6861 68.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8866 88.66%
CYP3A4 inhibition - 0.5553 55.53%
CYP2C9 inhibition - 0.5419 54.19%
CYP2C19 inhibition + 0.5150 51.50%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.6647 66.47%
CYP2C8 inhibition + 0.8207 82.07%
CYP inhibitory promiscuity + 0.5643 56.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6443 64.43%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.7962 79.62%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7688 76.88%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6340 63.40%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7719 77.19%
Acute Oral Toxicity (c) III 0.6848 68.48%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.8022 80.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6597 65.97%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7290 72.90%
Honey bee toxicity - 0.8519 85.19%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.9719 97.19%

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 99.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.79% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.78% 89.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.41% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.05% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 95.53% 97.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.13% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.85% 96.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.87% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 93.53% 89.63%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.32% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.83% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 88.32% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.69% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.56% 90.17%
CHEMBL1914 P06276 Butyrylcholinesterase 87.30% 95.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.59% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.56% 95.50%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 86.29% 88.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL240 Q12809 HERG 85.66% 89.76%
CHEMBL4179 P45984 c-Jun N-terminal kinase 2 82.85% 90.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.65% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 80.13% 92.97%

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 23427221
LOTUS LTS0197825
wikiData Q27134199