Details of the Drug

General Information of Drug (ID: DMR9SFM)

Drug Name

15-deoxygoiazensolide

Synonyms

Calaxin; CHEBI:3302; 15-deoxygoiazensolide; 30412-86-3; C09353; CHEMBL189790; 2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11a-octahydro-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*,6R*,10Z,11aR*))-

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)

344.4

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H20O6
IUPAC Name: [(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
Canonical SMILES: C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2
InChI: InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1
InChIKey: RYBHZNMPMHOBAR-IRNKKCRZSA-N

Cross-matching ID

PubChem CID: 5281431
ChEBI ID: CHEBI:3302
CAS Number: 30412-86-3
TTD ID: D0VD3M

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	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.