Details of the Drug

General Information of Drug (ID: DMZYSM1)

Drug Name

N-methylstephisoferulin

Synonyms

N-methylstephisoferulin; CHEMBL1097077

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

493.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C28H31NO7
IUPAC Name: [(1S,8S,10S,11S,12S,13S)-3,12-dihydroxy-4,11-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] (E)-3-phenylprop-2-enoate
Canonical SMILES: CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@@]4([C@H]([C@H](C3)OC(=O)/C=C/C6=CC=CC=C6)O)OC
InChI: InChI=1S/C28H31NO7/c1-29-14-13-26-15-21(35-22(30)12-9-17-7-5-4-6-8-17)25(32)28(34-3)27(26,29)16-20(36-28)18-10-11-19(33-2)24(31)23(18)26/h4-12,20-21,25,31-32H,13-16H2,1-3H3/b12-9+/t20-,21-,25-,26-,27-,28+/m0/s1
InChIKey: ZPAQRVPCPJNTSC-YZVVQLETSA-N