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DC 89-A1

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 3b2e7b95-1acd-4434-babf-4c331108a590
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name methyl (2R,8S)-8-chloro-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrrolo[3,2-f]quinoline-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H26ClN3O8/c1-10-13(27)8-12-15(9-16(31)20-18(12)22(32)21(29-20)26(34)38-5)30(10)25(33)14-6-11-7-17(35-2)23(36-3)24(37-4)19(11)28-14/h6-7,9-10,13,21,28-29,31H,8H2,1-5H3/t10?,13-,21+/m0/s1
InChI Key FUVBPRRZRLYXHG-XGIZJYENSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26ClN3O8
Molecular Weight 544.00 g/mol
Exact Mass 543.1408425 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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methyl (2R,8S)-8-chloro-4-hydroxy-7-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydro-2H-pyrrolo[3,2-f]quinoline-2-carboxylate
Antibiotic DC 89A1
DC89-A1
DC 89-A1
BRN 5689373
DC 89 A1
DC-89-A1
1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester
1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-chloro-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester

2D Structure

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2D Structure of DC 89-A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7397 73.97%
Caco-2 - 0.7548 75.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4293 42.93%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8600 86.00%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9544 95.44%
BSEP inhibitior + 0.9461 94.61%
P-glycoprotein inhibitior + 0.7148 71.48%
P-glycoprotein substrate + 0.6272 62.72%
CYP3A4 substrate + 0.6516 65.16%
CYP2C9 substrate + 0.6117 61.17%
CYP2D6 substrate - 0.8176 81.76%
CYP3A4 inhibition - 0.9275 92.75%
CYP2C9 inhibition - 0.8697 86.97%
CYP2C19 inhibition - 0.8440 84.40%
CYP2D6 inhibition - 0.8852 88.52%
CYP1A2 inhibition - 0.7279 72.79%
CYP2C8 inhibition + 0.6158 61.58%
CYP inhibitory promiscuity - 0.7215 72.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7557 75.57%
Carcinogenicity (trinary) Danger 0.4339 43.39%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.8165 81.65%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4456 44.56%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6103 61.03%
skin sensitisation - 0.9099 90.99%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8056 80.56%
Acute Oral Toxicity (c) III 0.6351 63.51%
Estrogen receptor binding + 0.7517 75.17%
Androgen receptor binding + 0.6766 67.66%
Thyroid receptor binding + 0.5738 57.38%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.6791 67.91%
Honey bee toxicity - 0.8056 80.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9521 95.21%

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 98.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.46% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.24% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.74% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.70% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.07% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 91.51% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.43% 91.19%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.35% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.63% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.51% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.49% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 83.63% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.59% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.59% 93.03%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 82.00% 95.69%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.96% 91.79%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.72% 85.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.03% 98.00%

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.
There are no matching plants.

Cross-Links

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PubChem 133973
LOTUS LTS0119744
wikiData Q82893735