Details of the Drug

General Information of Drug (ID: DMDQXJ2)

Drug Name

ANNULIN B

Synonyms

SCHEMBL10013624

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): 0

Molecular Weight (mw)

388.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H24O7
IUPAC Name: methyl 8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxo-4a,10a-dihydrobenzo[g]chromene-2-carboxylate
Canonical SMILES: CCC1=C(C2=C(C=C1C)C(=O)C3C(C2=O)OC(C(=O)C3(C)C)(C)C(=O)OC)O
InChI: InChI=1S/C21H24O7/c1-7-10-9(2)8-11-12(14(10)22)16(24)17-13(15(11)23)20(3,4)18(25)21(5,28-17)19(26)27-6/h8,13,17,22H,7H2,1-6H3
InChIKey: OHWPXNCKGWEEQM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Indoleamine 2,3-dioxygenase inhibitors from the Northeastern Pacific Marine Hydroid Garveia annulata. J Nat Prod. 2006 Oct;69(10):1496-9.