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Metatacarboline G

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 50d78a1d-3f32-4c06-8721-d5764b3527ac
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (2S)-1-[3-[3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) CCC(C)C(C(=O)O)NC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)CCC(=O)N4CCCC4C(=O)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)O)NC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)CCC(=O)N4CCC[C@H]4C(=O)O
InChI InChI=1S/C26H30N4O6/c1-3-14(2)22(26(35)36)29-24(32)19-13-16-15-7-4-5-8-17(15)28-23(16)18(27-19)10-11-21(31)30-12-6-9-20(30)25(33)34/h4-5,7-8,13-14,20,22,28H,3,6,9-12H2,1-2H3,(H,29,32)(H,33,34)(H,35,36)/t14-,20-,22-/m0/s1
InChI Key GYEWKSZSKYZTOR-FSJXIACGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H30N4O6
Molecular Weight 494.50 g/mol
Exact Mass 494.21653469 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(2S)-1-[3-[3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-(3-(3-(((1S,2S)-1-carboxy-2-methylbutyl)carbamoyl)-9H-pyrido(3,4-b)indol-1-yl)propanoyl)pyrrolidine-2-carboxylic acid
RefChem:156817
CHEBI:198071

2D Structure

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2D Structure of Metatacarboline G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7354 73.54%
Caco-2 - 0.8928 89.28%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8207 82.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8429 84.29%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9409 94.09%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9571 95.71%
P-glycoprotein inhibitior + 0.6943 69.43%
P-glycoprotein substrate + 0.7336 73.36%
CYP3A4 substrate + 0.6777 67.77%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8106 81.06%
CYP2C9 inhibition - 0.7038 70.38%
CYP2C19 inhibition - 0.7402 74.02%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.9117 91.17%
CYP2C8 inhibition + 0.4602 46.02%
CYP inhibitory promiscuity - 0.7752 77.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6874 68.74%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9759 97.59%
Skin irritation - 0.8121 81.21%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6523 65.23%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7802 78.02%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9048 90.48%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.6528 65.28%
Androgen receptor binding + 0.6545 65.45%
Thyroid receptor binding - 0.5348 53.48%
Glucocorticoid receptor binding - 0.4640 46.40%
Aromatase binding - 0.4851 48.51%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8693 86.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9566 95.66%

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 99.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.83% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.31% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.92% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.77% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.75% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.28% 98.33%
CHEMBL4208 P20618 Proteasome component C5 90.71% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.45% 99.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.26% 93.56%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 89.15% 97.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.65% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 86.24% 97.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.17% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.02% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.13% 93.03%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.48% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.87% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.41% 90.71%
CHEMBL5028 O14672 ADAM10 83.29% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 81.98% 98.59%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.50% 98.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.25% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.65% 97.09%
CHEMBL2535 P11166 Glucose transporter 80.10% 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 71578965
LOTUS LTS0102806
wikiData Q75057909