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18,20-Dioxa-3,13,24-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,21]tetracosa-1(24),2(10),4,6,8,15,17(21),22-octaen-14-one

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 013a885b-87a0-486a-b0e3-c0fa141cf6ef
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 18,20-dioxa-3,13,24-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,21]tetracosa-1(24),2(10),4,6,8,15,17(21),22-octaen-14-one
SMILES (Canonical) C1CN2C(=NC3=CC4=C(C=C3C2=O)OCO4)C5=C1C6=CC=CC=C6N5
SMILES (Isomeric) C1CN2C(=NC3=CC4=C(C=C3C2=O)OCO4)C5=C1C6=CC=CC=C6N5
InChI InChI=1S/C19H13N3O3/c23-19-12-7-15-16(25-9-24-15)8-14(12)21-18-17-11(5-6-22(18)19)10-3-1-2-4-13(10)20-17/h1-4,7-8,20H,5-6,9H2
InChI Key ROYNNIHWGRMUAU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H13N3O3
Molecular Weight 331.30 g/mol
Exact Mass 331.09569129 g/mol
Topological Polar Surface Area (TPSA) 66.90 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18,20-Dioxa-3,13,24-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,21]tetracosa-1(24),2(10),4,6,8,15,17(21),22-octaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.5528 55.28%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5258 52.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9257 92.57%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7456 74.56%
P-glycoprotein inhibitior + 0.6311 63.11%
P-glycoprotein substrate - 0.8767 87.67%
CYP3A4 substrate + 0.5969 59.69%
CYP2C9 substrate - 0.6057 60.57%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.6545 65.45%
CYP2C9 inhibition - 0.6952 69.52%
CYP2C19 inhibition + 0.5152 51.52%
CYP2D6 inhibition + 0.7341 73.41%
CYP1A2 inhibition + 0.8368 83.68%
CYP2C8 inhibition - 0.6344 63.44%
CYP inhibitory promiscuity + 0.8038 80.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6230 62.30%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9221 92.21%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7029 70.29%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8792 87.92%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5815 58.15%
Acute Oral Toxicity (c) III 0.4569 45.69%
Estrogen receptor binding + 0.8916 89.16%
Androgen receptor binding + 0.5592 55.92%
Thyroid receptor binding + 0.7472 74.72%
Glucocorticoid receptor binding + 0.8065 80.65%
Aromatase binding + 0.6514 65.14%
PPAR gamma + 0.8661 86.61%
Honey bee toxicity - 0.8704 87.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.6416 64.16%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.81% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.91% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.71% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.65% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.60% 88.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.23% 96.77%
CHEMBL1781 P11387 DNA topoisomerase I 92.11% 97.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.50% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.02% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.21% 93.99%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.62% 94.80%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.39% 85.49%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.27% 80.96%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.88% 96.39%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 87.51% 85.00%
CHEMBL4302 P08183 P-glycoprotein 1 85.78% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.62% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.14% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.19% 96.00%
CHEMBL2535 P11166 Glucose transporter 83.40% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.05% 90.08%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.73% 96.67%
CHEMBL240 Q12809 HERG 82.26% 89.76%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.07% 93.65%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.97% 98.46%

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.
Euxylophora paraensis

Cross-Links

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PubChem 135778996
LOTUS LTS0249275
wikiData Q105242540