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Metatacarboline F

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 471a04eb-8f10-4d63-b0cc-4e910ba8b3e4
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (2S)-1-[3-[3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H28N4O6/c1-13(2)21(25(34)35)28-23(31)18-12-15-14-6-3-4-7-16(14)27-22(15)17(26-18)9-10-20(30)29-11-5-8-19(29)24(32)33/h3-4,6-7,12-13,19,21,27H,5,8-11H2,1-2H3,(H,28,31)(H,32,33)(H,34,35)/t19-,21-/m0/s1
InChI Key VDVKKTJHKSSCRY-FPOVZHCZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28N4O6
Molecular Weight 480.50 g/mol
Exact Mass 480.20088463 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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(2S)-1-[3-[3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
(2S)-1-(3-(3-(((1S)-1-carboxy-2-methylpropyl)carbamoyl)-9H-pyrido(3,4-b)indol-1-yl)propanoyl)pyrrolidine-2-carboxylate
(2S)-1-(3-(3-(((1S)-1-carboxy-2-methylpropyl)carbamoyl)-9H-pyrido(3,4-b)indol-1-yl)propanoyl)pyrrolidine-2-carboxylic acid
(2S)-1-[3-(3-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-9H-pyrido[3,4-b]indol-1-yl)propanoyl]pyrrolidine-2-carboxylate
RefChem:156816
CHEMBL3786684
CHEBI:202849

2D Structure

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2D Structure of Metatacarboline F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5868 58.68%
Caco-2 - 0.8945 89.45%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.9054 90.54%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.9409 94.09%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9318 93.18%
P-glycoprotein inhibitior + 0.6971 69.71%
P-glycoprotein substrate + 0.7372 73.72%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8705 87.05%
CYP2C9 inhibition - 0.6794 67.94%
CYP2C19 inhibition - 0.7287 72.87%
CYP2D6 inhibition - 0.9752 97.52%
CYP1A2 inhibition - 0.9381 93.81%
CYP2C8 inhibition - 0.6037 60.37%
CYP inhibitory promiscuity - 0.7729 77.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6990 69.90%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9770 97.70%
Skin irritation - 0.8165 81.65%
Skin corrosion - 0.9545 95.45%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4409 44.09%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7427 74.27%
skin sensitisation - 0.9194 91.94%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8890 88.90%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.5806 58.06%
Androgen receptor binding + 0.6576 65.76%
Thyroid receptor binding - 0.5149 51.49%
Glucocorticoid receptor binding - 0.5324 53.24%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.4918 49.18%
Honey bee toxicity - 0.8704 87.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9191 91.91%

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 98.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.79% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.80% 97.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.86% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.04% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.68% 99.23%
CHEMBL4208 P20618 Proteasome component C5 90.20% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.10% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.80% 91.11%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 88.66% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.92% 93.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.94% 97.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.31% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.93% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.74% 99.17%
CHEMBL5028 O14672 ADAM10 85.23% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.52% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.45% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 83.20% 97.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.31% 98.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.82% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.30% 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 71578964
LOTUS LTS0209331
wikiData Q77373908