PlantaeDB Logo
Login Sign-up

(-)-14-o-malonylindolactam V

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 506da75b-f457-41b0-a106-108195b7bc07
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 3-[[(10S,13S)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-13-yl]methoxy]-3-oxopropanoic acid
SMILES (Canonical) CC(C)C1C(=O)NC(CC2=CNC3=C2C(=CC=C3)N1C)COC(=O)CC(=O)O
SMILES (Isomeric) CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)COC(=O)CC(=O)O
InChI InChI=1S/C20H25N3O5/c1-11(2)19-20(27)22-13(10-28-17(26)8-16(24)25)7-12-9-21-14-5-4-6-15(18(12)14)23(19)3/h4-6,9,11,13,19,21H,7-8,10H2,1-3H3,(H,22,27)(H,24,25)/t13-,19-/m0/s1
InChI Key KLZHBPAGRKXZRU-DJJJIMSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H25N3O5
Molecular Weight 387.40 g/mol
Exact Mass 387.17942091 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
3-[[(10S,13S)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-13-yl]methoxy]-3-oxopropanoic acid
3-(((10S,13S)-11-hydroxy-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo(6.6.1.0,)pentadeca-1,4(15),5,7,11-pentaen-13-yl)methoxy)-3-oxopropanoate
3-(((10S,13S)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4(15),5,7-tetraen-13-yl)methoxy)-3-oxopropanoic acid
3-{[(10S,13S)-11-hydroxy-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0,]pentadeca-1,4(15),5,7,11-pentaen-13-yl]methoxy}-3-oxopropanoate
RefChem:67643
CHEBI:203808

2D Structure

Top
2D Structure of (-)-14-o-malonylindolactam V

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9125 91.25%
Caco-2 - 0.6223 62.23%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5470 54.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9106 91.06%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8369 83.69%
P-glycoprotein inhibitior - 0.6574 65.74%
P-glycoprotein substrate + 0.6533 65.33%
CYP3A4 substrate + 0.6389 63.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7837 78.37%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.8641 86.41%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.7379 73.79%
CYP2C8 inhibition - 0.7591 75.91%
CYP inhibitory promiscuity - 0.8784 87.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6433 64.33%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9909 99.09%
Skin irritation - 0.8151 81.51%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8380 83.80%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.9067 90.67%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9404 94.04%
Acute Oral Toxicity (c) III 0.6379 63.79%
Estrogen receptor binding + 0.6481 64.81%
Androgen receptor binding - 0.6358 63.58%
Thyroid receptor binding - 0.5323 53.23%
Glucocorticoid receptor binding + 0.6916 69.16%
Aromatase binding + 0.5282 52.82%
PPAR gamma + 0.6663 66.63%
Honey bee toxicity - 0.8909 89.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.8548 85.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.04% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.90% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 95.46% 97.79%
CHEMBL217 P14416 Dopamine D2 receptor 95.37% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.29% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.14% 93.03%
CHEMBL2535 P11166 Glucose transporter 90.74% 98.75%
CHEMBL299 P17252 Protein kinase C alpha 88.18% 98.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.70% 95.56%
CHEMBL5028 O14672 ADAM10 87.07% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.47% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.78% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 83.34% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.21% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.05% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.59% 85.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.58% 88.56%

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 101038769
LOTUS LTS0140871
wikiData Q77381061