PlantaeDB Logo
Login Sign-up

1-[3-[3-[(1-carboxy-2-phenylethyl)carbamoyl]-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid

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

Top
Internal ID d5499fc4-5cc2-4f00-8e82-b4796e2e761c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name 1-[3-[3-[(1-carboxy-2-phenylethyl)carbamoyl]-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILES (Canonical) C1CC(N(C1)C(=O)CCC2=C3C(=CC(=N2)C(=O)NC(CC4=CC=CC=C4)C(=O)O)C5=C(N3)C=CC(=C5)O)C(=O)O
SMILES (Isomeric) C1CC(N(C1)C(=O)CCC2=C3C(=CC(=N2)C(=O)NC(CC4=CC=CC=C4)C(=O)O)C5=C(N3)C=CC(=C5)O)C(=O)O
InChI InChI=1S/C29H28N4O7/c34-17-8-9-20-18(14-17)19-15-22(27(36)32-23(28(37)38)13-16-5-2-1-3-6-16)30-21(26(19)31-20)10-11-25(35)33-12-4-7-24(33)29(39)40/h1-3,5-6,8-9,14-15,23-24,31,34H,4,7,10-13H2,(H,32,36)(H,37,38)(H,39,40)
InChI Key VZSNMDLSRQBMCL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H28N4O7
Molecular Weight 544.60 g/mol
Exact Mass 544.19579924 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-[3-[3-[(1-carboxy-2-phenylethyl)carbamoyl]-6-hydroxy-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6283 62.83%
Caco-2 - 0.9376 93.76%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8020 80.20%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9577 95.77%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.7665 76.65%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8338 83.38%
CYP3A4 inhibition - 0.8639 86.39%
CYP2C9 inhibition - 0.8100 81.00%
CYP2C19 inhibition - 0.8698 86.98%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition + 0.6091 60.91%
CYP inhibitory promiscuity - 0.8229 82.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9471 94.71%
Skin irritation - 0.7994 79.94%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4876 48.76%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6515 65.15%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8864 88.64%
Acute Oral Toxicity (c) III 0.6848 68.48%
Estrogen receptor binding + 0.6575 65.75%
Androgen receptor binding + 0.7660 76.60%
Thyroid receptor binding - 0.5156 51.56%
Glucocorticoid receptor binding + 0.5939 59.39%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5904 59.04%
Honey bee toxicity - 0.7857 78.57%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7587 75.87%

Targets

Top

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 99.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.39% 94.45%
CHEMBL1255126 O15151 Protein Mdm4 96.06% 90.20%
CHEMBL5203 P33316 dUTP pyrophosphatase 94.48% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.36% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.81% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.98% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.93% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.27% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.89% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.67% 90.71%
CHEMBL2535 P11166 Glucose transporter 87.41% 98.75%
CHEMBL1781 P11387 DNA topoisomerase I 87.15% 97.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 86.75% 87.50%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.60% 98.24%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 85.73% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.19% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.10% 95.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.56% 92.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.79% 94.62%
CHEMBL4531 P17931 Galectin-3 80.66% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.05% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.01% 91.19%

Plants that contains it

Top
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

Top
PubChem 78119471
LOTUS LTS0148053
wikiData Q104200035