Details of the Drug

General Information of Drug (ID: DM0HQF6)

Drug Name

Hydrohalisulfate 1

Synonyms

hydrohalisulfate 1; CHEMBL230058; BDBM50206259

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): 1

Molecular Weight (mw)

468.7

Logarithm of the Partition Coefficient (xlogp)

8.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C31H48O3
IUPAC Name: 2-[(E,7R,8R)-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-8-hydroxy-3,7-dimethylnon-2-enyl]benzene-1,4-diol
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)O)(CCCC2(C)C)C
InChI: InChI=1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1
InChIKey: JZTPEJICPYCDGH-JWMGXGOZSA-N

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.