Details of the Drug

General Information of Drug (ID: DM7SLAM)

Drug Name
Gymnochrome E
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): 3 Molecular Weight (mw) 778.4
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C36H26Br2O10
IUPAC Name
12,17-dibromo-7,9,11,18,20,22-hexahydroxy-13-[(2R)-2-hydroxypentyl]-16-[(2S)-2-hydroxypropyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4(25),6,9,11,13,15,17,19,21(26),22-tridecaene-5,24-dione
Canonical SMILES
CCC[C@H](CC1=C2C3=C(C(=C(C4=C(C5=C6C(=C7C(=O)C=C(C8=C7C(=C2C(=C8O)C(=C1Br)O)C6=C34)O)C(=O)C=C5O)O)O)Br)C[C@H](C)O)O
InChI
InChI=1S/C36H26Br2O10/c1-3-4-10(40)6-12-18-17-11(5-9(2)39)31(37)35(47)29-23(17)27-25-19(13(41)7-15(43)21(25)33(29)45)20-14(42)8-16(44)22-26(20)28(27)24(18)30(34(22)46)36(48)32(12)38/h7-10,39-40,43-48H,3-6H2,1-2H3/t9-,10+/m0/s1
InChIKey
PGSCEVFXDRXNMP-VHSXEESVSA-N
Cross-matching ID
PubChem CID
135894458
TTD ID
D0B1YM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Gymnochromes E and F, cytotoxic phenanthroperylenequinones from a deep-water crinoid, Holopus rangii. J Nat Prod. 2010 Apr 23;73(4):712-5.