Details of the Drug

General Information of Drug (ID: DMPOALD)

Drug Name

HELENALINMETHACRYLATE

Synonyms

helenalinmethacrylate

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)

330.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H22O5
IUPAC Name: [(3aR,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate
Canonical SMILES: C[C@@H]1C[C@@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2
InChI: InChI=1S/C19H22O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10,12-13,15-16H,1,4,8H2,2-3,5H3/t10-,12+,13-,15-,16-,19+/m1/s1
InChIKey: USRAFFQOAADTTD-OJIWXCRVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.