TRITOQUALINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: R06AX21
UNII: F4MW5166YH

Structure
InChI Key IRGJVQIJENCTQF-UHFFFAOYSA-N
Smile CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O
InChI
InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N2O8
Molecular Weight 500.55
AlogP 3.64
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 110.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 135802
ChEMBL CHEMBL2104445
DrugBank DB13711
DrugCentral 2765
FDA SRS F4MW5166YH
Human Metabolome Database HMDB0240249
PubChem 72145
SureChEMBL SCHEMBL28974
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