PlantaeDB Logo
Login Sign-up

2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-4H-isoquinoline-3-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 67b56bf6-8216-4cc6-b169-0a9a2d36cd2c
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
IUPAC Name 2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-4H-isoquinoline-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H32N4O9/c32-14-16(6-3-4-13-33-28(40)19-8-5-10-22(36)26(19)38)35-29(41)24-18(11-12-23(37)27(24)39)25(31(35,44)30(42)43)20-15-34-21-9-2-1-7-17(20)21/h1-2,5,7-12,15-16,25,34,36-39,44H,3-4,6,13-14,32H2,(H,33,40)(H,42,43)
InChI Key ZIZXZYIYZWDULD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H32N4O9
Molecular Weight 604.60 g/mol
Exact Mass 604.21692861 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl]-3,7,8-trihydroxy-4-(1H-indol-3-yl)-1-oxo-4H-isoquinoline-3-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.9033 90.33%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Nucleus 0.5292 52.92%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.8977 89.77%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.9220 92.20%
P-glycoprotein inhibitior + 0.7248 72.48%
P-glycoprotein substrate + 0.8884 88.84%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.7900 79.00%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.8717 87.17%
CYP2D6 inhibition - 0.7869 78.69%
CYP1A2 inhibition - 0.7353 73.53%
CYP2C8 inhibition + 0.6348 63.48%
CYP inhibitory promiscuity - 0.7737 77.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6358 63.58%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9522 95.22%
Skin irritation - 0.7744 77.44%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5422 54.22%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8996 89.96%
Acute Oral Toxicity (c) III 0.5448 54.48%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.7924 79.24%
Thyroid receptor binding - 0.4895 48.95%
Glucocorticoid receptor binding + 0.6070 60.70%
Aromatase binding + 0.5520 55.20%
PPAR gamma + 0.6619 66.19%
Honey bee toxicity - 0.8513 85.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6425 64.25%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.89% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 95.88% 95.52%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.55% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.89% 83.10%
CHEMBL1914 P06276 Butyrylcholinesterase 90.13% 95.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 89.63% 85.83%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.94% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.74% 93.03%
CHEMBL2535 P11166 Glucose transporter 86.68% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 85.96% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.92% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.28% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.95% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 82.67% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 81.57% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.51% 97.25%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.40% 82.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.72% 99.15%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.01% 90.24%

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 163062385
LOTUS LTS0180736
wikiData Q104202451