Details of the Drug

General Information of Drug (ID: DMJB87Q)

Drug Name

Halisulfate 1

Synonyms

CHEBI:69280; CHEMBL387584; halisulfate 1, (rel)-

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):
2

Molecular Weight

570.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C31H47NaO6S
IUPAC Name: sodium;[(E,2R,3R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl] sulfate
Canonical SMILES: CC1=CC[C@@H]2[C@@]([C@H]1C[C@H]([C@H](C)CCC/C(=C/CC3=C(C=CC(=C3)O)O)/C)OS(=O)(=O)[O-])(CCCC2(C)C)C.[Na+]
InChI: InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1
InChIKey: MWESFEYZPAHLCJ-NHDYRKAGSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]
Mycobacterium Isocitrate lyase (MycB icl)	TT58ZYW	ACEA_MYCTU	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases. J Nat Prod. 2003 Feb;66(2):230-5.
2	Sesterterpene sulfates as isocitrate lyase inhibitors from tropical sponge Hippospongia sp. Bioorg Med Chem Lett. 2007 May 1;17(9):2483-6.