METOCURINE

Search structure
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: V0M92G2U26

Structure
InChI Key JFXBEKISTKFVAB-AJQTZOPKSA-N
Smile COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
InChI
InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H48N2O6+2
Molecular Weight 652.83
AlogP 7.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 55.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 48.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 6900
ChEMBL CHEMBL1259
DrugBank DB01336
DrugCentral 908
EPA CompTox DTXSID0048262
FDA SRS V0M92G2U26
Human Metabolome Database HMDB0015429
KEGG C07919
PDB CU9
PharmGKB PA164749507
PubChem 21233
SureChEMBL SCHEMBL447436
ZINC ZINC000004097448
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