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methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate

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 31b2f06c-7a01-402e-ae32-69fd2b8a3838
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H25N3O9/c1-26(25(34)38-5)23(32)18-17-12(10-30)9-29(14(17)8-15(31)20(18)28-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)27-13/h6-9,27-28,30-31H,10H2,1-5H3
InChI Key OXYZQOYSQSPFMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H25N3O9
Molecular Weight 523.50 g/mol
Exact Mass 523.15907938 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6073 60.73%
Caco-2 - 0.8319 83.19%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5335 53.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7373 73.73%
P-glycoprotein inhibitior + 0.7174 71.74%
P-glycoprotein substrate + 0.5947 59.47%
CYP3A4 substrate + 0.6575 65.75%
CYP2C9 substrate + 0.5965 59.65%
CYP2D6 substrate - 0.8335 83.35%
CYP3A4 inhibition - 0.7503 75.03%
CYP2C9 inhibition - 0.5570 55.70%
CYP2C19 inhibition - 0.7318 73.18%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.6668 66.68%
CYP2C8 inhibition + 0.7413 74.13%
CYP inhibitory promiscuity - 0.6268 62.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5807 58.07%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.8204 82.04%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6034 60.34%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6022 60.22%
skin sensitisation - 0.9063 90.63%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7727 77.27%
Acute Oral Toxicity (c) III 0.6731 67.31%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.6532 65.32%
Thyroid receptor binding + 0.6446 64.46%
Glucocorticoid receptor binding + 0.6243 62.43%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.6733 67.33%
Honey bee toxicity - 0.8123 81.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8234 82.34%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.59% 83.82%
CHEMBL230 P35354 Cyclooxygenase-2 99.22% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.30% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.01% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 97.10% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 95.59% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.41% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.30% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 92.11% 92.98%
CHEMBL4208 P20618 Proteasome component C5 91.53% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.20% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.23% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.29% 86.92%
CHEMBL2535 P11166 Glucose transporter 86.27% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 85.35% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.32% 96.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.72% 98.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.89% 80.78%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.06% 99.15%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.15% 81.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.73% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.59% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.11% 99.23%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.43% 91.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.26% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.10% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73189854
LOTUS LTS0042694
wikiData Q104193978