Details of the Drug

General Information of Drug (ID: DMLSZW2)

Drug Name

15-ACETOXY-EREMANTHOLIDE B

Synonyms

15-acetoxy-eremantholide B

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)

420.5

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C22H28O8
IUPAC Name: [(1S,3R,7Z,9R,12S,13R)-13-[(2R)-butan-2-yl]-13-hydroxy-3,12-dimethyl-4,11-dioxo-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-dien-7-yl]methyl acetate
Canonical SMILES: CC[C@@H](C)[C@@]1([C@@]2(C3[C@@H](O1)C[C@@]4(C(=O)C=C(O4)/C(=C\\[C@H]3OC2=O)/COC(=O)C)C)C)O
InChI: InChI=1S/C22H28O8/c1-6-11(2)22(26)21(5)18-15(28-19(21)25)7-13(10-27-12(3)23)14-8-17(24)20(4,29-14)9-16(18)30-22/h7-8,11,15-16,18,26H,6,9-10H2,1-5H3/b13-7-/t11-,15-,16+,18?,20-,21-,22-/m1/s1
InChIKey: UNFGCPCUYMXWDG-MRPVOENGSA-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	Quantitative structure-activity relationship of sesquiterpene lactones as inhibitors of the transcription factor NF-kappaB. J Med Chem. 2004 Nov 18;47(24):6042-54.