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]
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
PubChem CID
10874329
ChEBI ID
CHEMBL230058
TTD ID
D0A5BH
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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]
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.