Details of the Drug

General Information of Drug (ID: DMPXS9F)

Drug Name

6-cinnamoyl-N-methylstephasunoline

Synonyms

CHEMBL1098354; 6-cinnamoyl-N-methylstephasunoline

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): 1

Molecular Weight (mw)

553.6

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C30H35NO9
IUPAC Name: [(1S,8S,10S,11S,12S,13S)-3-hydroxy-4,11,12-trimethoxy-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-(3-hydroxy-4-methoxyphenyl)prop-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(=C(C=C6)OC)O)OC)OC
InChI: InChI=1S/C30H35NO9/c1-31-13-12-28-15-23(39-24(33)11-7-17-6-9-20(35-2)19(32)14-17)27(37-4)30(38-5)29(28,31)16-22(40-30)18-8-10-21(36-3)26(34)25(18)28/h6-11,14,22-23,27,32,34H,12-13,15-16H2,1-5H3/b11-7+/t22-,23-,27-,28-,29-,30+/m0/s1
InChIKey: CDTWAPXUQYEAIP-YYRBTORNSA-N