Details of the Drug

General Information of Drug (ID: DMAJKRX)

Drug Name

Kodaistatin A

Synonyms

Kodaistatin A

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): 3

Molecular Weight (mw)

630.6

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C35H34O11
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]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]furan-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)/OC3=O)O)O)O
InChI: InChI=1S/C35H34O11/c1-5-17(2)12-18(3)6-9-22(38)14-25-30(35(45,19(4)36)33(43)31(25)41)24-16-27(40)26(39)15-23(24)29-32(42)28(46-34(29)44)13-20-7-10-21(37)11-8-20/h6-13,15-17,33,37,39-40,42-43,45H,5,14H2,1-4H3/b9-6+,18-12+,28-13-
InChIKey: YACYONYLJTYMLP-AIXQLNHRSA-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.