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14,17,17,21,21,24-Hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32]tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene

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 80c343a0-0188-4358-9c6c-5d11eeeed031
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name 14,17,17,21,21,24-hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32]tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene
SMILES (Canonical) CC1=CC2=C(C3=C1OC(C4C3N5C6=CC=CC=C6C7=C5C8=C(C(=C7)C)OC(CC48)(C)C)(C)C)NC9=CC=CC=C92
SMILES (Isomeric) CC1=CC2=C(C3=C1OC(C4C3N5C6=CC=CC=C6C7=C5C8=C(C(=C7)C)OC(CC48)(C)C)(C)C)NC9=CC=CC=C92
InChI InChI=1S/C36H34N2O2/c1-18-15-22-20-11-7-9-13-25(20)37-30(22)28-32-29(36(5,6)40-34(18)28)24-17-35(3,4)39-33-19(2)16-23-21-12-8-10-14-26(21)38(32)31(23)27(24)33/h7-16,24,29,32,37H,17H2,1-6H3
InChI Key WWTXWAINXWPLQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O2
Molecular Weight 526.70 g/mol
Exact Mass 526.262028332 g/mol
Topological Polar Surface Area (TPSA) 39.20 Ų
XlogP 8.30
Atomic LogP (AlogP) 9.08
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CHEMBL1987842
NSC-654290
NCI60_018854

2D Structure

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2D Structure of 14,17,17,21,21,24-Hexamethyl-16,22-dioxa-1,5-diazanonacyclo[17.13.2.02,18.03,15.04,12.06,11.023,34.026,33.027,32]tetratriaconta-3(15),4(12),6,8,10,13,23(34),24,26(33),27,29,31-dodecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.5884 58.84%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5956 59.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.9210 92.10%
P-glycoprotein substrate + 0.6089 60.89%
CYP3A4 substrate + 0.6827 68.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3557 35.57%
CYP3A4 inhibition - 0.5793 57.93%
CYP2C9 inhibition - 0.5627 56.27%
CYP2C19 inhibition + 0.5325 53.25%
CYP2D6 inhibition - 0.5089 50.89%
CYP1A2 inhibition + 0.7422 74.22%
CYP2C8 inhibition + 0.7389 73.89%
CYP inhibitory promiscuity + 0.8093 80.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4623 46.23%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8353 83.53%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9324 93.24%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5582 55.82%
skin sensitisation - 0.8083 80.83%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8765 87.65%
Acute Oral Toxicity (c) III 0.5949 59.49%
Estrogen receptor binding + 0.9186 91.86%
Androgen receptor binding + 0.7909 79.09%
Thyroid receptor binding + 0.8268 82.68%
Glucocorticoid receptor binding + 0.8728 87.28%
Aromatase binding + 0.7776 77.76%
PPAR gamma + 0.8035 80.35%
Honey bee toxicity - 0.8142 81.42%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.6533 65.33%

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 97.40% 96.09%
CHEMBL240 Q12809 HERG 96.78% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.62% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.21% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.90% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 91.35% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.27% 93.40%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.85% 89.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.64% 96.39%
CHEMBL4302 P08183 P-glycoprotein 1 85.53% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.33% 88.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.29% 97.31%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.21% 96.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.92% 97.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.33% 85.49%
CHEMBL1937 Q92769 Histone deacetylase 2 80.79% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.49% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.30% 90.00%

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.
Bergera euchrestifolia

Cross-Links

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PubChem 375156
LOTUS LTS0088530
wikiData Q105314317