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Tryptoquivaline 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

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Internal ID 373dc719-6769-4720-92f9-b9071f46003c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name (2S,3'R,3aR,4R)-3'-(4-oxoquinazolin-3-yl)-2-propan-2-ylspiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H22N4O4/c1-13(2)19-21(30)28-17-10-6-4-8-15(17)24(23(28)26-19)11-18(22(31)32-24)27-12-25-16-9-5-3-7-14(16)20(27)29/h3-10,12-13,18-19,23,26H,11H2,1-2H3/t18-,19+,23-,24-/m1/s1
InChI Key QAZBHZNAMAXISJ-RKGYPADOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H22N4O4
Molecular Weight 430.50 g/mol
Exact Mass 430.16410520 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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(2S,3'R,3aR,4R)-3'-(4-oxoquinazolin-3-yl)-2-propan-2-ylspiro[3,3a-dihydro-2H-imidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
(2S,3'R,3aR,4R)-3'-(4-oxoquinazolin-3-yl)-2-propan-2-ylspiro(3,3a-dihydro-2H-imidazo(1,2-a)indole-4,5'-oxolane)-1,2'-dione
RefChem:192380
CHEBI:211309

2D Structure

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2D Structure of Tryptoquivaline V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.7278 72.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.4890 48.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8873 88.73%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8739 87.39%
BSEP inhibitior + 0.9697 96.97%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate + 0.6127 61.27%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.7245 72.45%
CYP2C9 inhibition + 0.5633 56.33%
CYP2C19 inhibition - 0.5418 54.18%
CYP2D6 inhibition - 0.8512 85.12%
CYP1A2 inhibition - 0.6336 63.36%
CYP2C8 inhibition + 0.4486 44.86%
CYP inhibitory promiscuity - 0.6172 61.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5674 56.74%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9831 98.31%
Skin irritation - 0.8212 82.12%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6511 65.11%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5946 59.46%
Acute Oral Toxicity (c) III 0.6117 61.17%
Estrogen receptor binding + 0.6993 69.93%
Androgen receptor binding + 0.7035 70.35%
Thyroid receptor binding + 0.6350 63.50%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.5396 53.96%
PPAR gamma + 0.6806 68.06%
Honey bee toxicity - 0.8138 81.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8865 88.65%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.85% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.83% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.93% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.76% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 92.56% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.60% 92.98%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.96% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.01% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.91% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.58% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.28% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.82% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.67% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.63% 90.08%
CHEMBL2535 P11166 Glucose transporter 85.79% 98.75%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.37% 98.46%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.54% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.06% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.02% 93.40%
CHEMBL4208 P20618 Proteasome component C5 81.93% 90.00%
CHEMBL204 P00734 Thrombin 80.68% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.28% 95.89%

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 146683447
LOTUS LTS0067306
wikiData Q105217671