Details of the Drug

General Information of Drug (ID: DMQVL2U)

Drug Name

BUDLEIN A

Synonyms

Budlein A tiglate; CHEMBL189707; BDBM50433422; (E)-2-Methyl-2-butenoic acid [(3aR,4R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-10-hydroxymethyl-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca[b]furan]-4-yl ester

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)

374.4

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H22O7
IUPAC Name: [(2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate
Canonical SMILES: C/C=C(/C)\\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C
InChI: InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1
InChIKey: BMVJFNLJSZHNNS-ZXRHVTAXSA-N

Cross-matching ID

PubChem CID: 5281430
ChEBI ID: CHEBI:3208
CAS Number: 59481-48-0
TTD ID: D00SRS

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)

MIA Detail

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.