PlantaeDB Logo
Login Sign-up

(1R,2'S,3R,5R,9'aR)-1-Methyl-2'-(2-methylpropyl)-1',4,5,9'a-tetrahydrospiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H)-trione

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 41740e52-3f6f-4186-aeb5-6fba34cfddd9
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name (1R,2'S,3'aR,12R,14R)-12-methyl-2'-(2-methylpropyl)spiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H27N5O4/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(3,36-27)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20+,25+,26+,27+/m0/s1
InChI Key SJNRYASCJOVKHZ-QJDPHDBJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H27N5O4
Molecular Weight 485.50 g/mol
Exact Mass 485.20630436 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
DTXSID20893315

2D Structure

Top
2D Structure of (1R,2'S,3R,5R,9'aR)-1-Methyl-2'-(2-methylpropyl)-1',4,5,9'a-tetrahydrospiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H)-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 - 0.8098 80.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5078 50.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8816 88.16%
BSEP inhibitior + 0.9677 96.77%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.6632 66.32%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition - 0.8728 87.28%
CYP2C9 inhibition - 0.6748 67.48%
CYP2C19 inhibition - 0.6510 65.10%
CYP2D6 inhibition - 0.8845 88.45%
CYP1A2 inhibition - 0.6495 64.95%
CYP2C8 inhibition + 0.5632 56.32%
CYP inhibitory promiscuity + 0.5573 55.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5566 55.66%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9674 96.74%
Skin irritation - 0.8079 80.79%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7316 73.16%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8762 87.62%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.7486 74.86%
Acute Oral Toxicity (c) III 0.5058 50.58%
Estrogen receptor binding + 0.6213 62.13%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.5952 59.52%
Glucocorticoid receptor binding + 0.7257 72.57%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.7998 79.98%
Honey bee toxicity - 0.7776 77.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8292 82.92%

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 98.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.86% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.74% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.50% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.90% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.85% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 92.11% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.27% 85.11%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.92% 95.00%
CHEMBL228 P31645 Serotonin transporter 83.71% 95.51%
CHEMBL1907 P15144 Aminopeptidase N 83.70% 93.31%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.63% 96.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.27% 90.08%
CHEMBL204 P00734 Thrombin 82.67% 96.01%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.59% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.85% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 80.71% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.05% 92.67%

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 10552917
LOTUS LTS0173631
wikiData Q81987679