Details of the Drug

General Information of Drug (ID: DM72WQ3)

Drug Name

Kodaistatin C

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

646.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C35H34O12
IUPAC Name: (5Z)-3-[2-[5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,5-dihydroxy-3-oxocyclopenten-1-yl]-4,5-dihydroxyphenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one
Canonical SMILES: CCC(C)/C=C(\\C)/C=C/C(=O)CC1=C(C(C(C1=O)O)(C(=O)C)O)C2=CC(=C(C=C2C3=C(/C(=C/C4=CC(=C(C=C4)O)O)/OC3=O)O)O)O
InChI: InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3/b8-6+,17-10+,28-12-
InChIKey: KFMTUTLQSGURRM-MARNYXESSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucose-6-phosphate translocase (SLC37A4)	TT1KPBZ	G6PT1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Kodaistatins, novel inhibitors of glucose-6-phosphate translocase T1 from Aspergillus terreus thom DSM 11247. Isolation and structural elucidation. J Antibiot (Tokyo). 2000 Jul;53(7):677-86.