Details of the Drug

General Information of Drug (ID: DMTYQDO)

Drug Name

ANNULIN C

Synonyms

annulin C; CHEMBL518688; SCHEMBL10013628; BDBM50241707; methyl 7-ethyl-8-hydroxy-1-methoxy-3,3,6-trimethyl-4,9-dioxo-1,3,4,9-tetrahydronaphtho[2,3-c]furan-1-carboxylate

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)

374.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H22O7
IUPAC Name: methyl 6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
Canonical SMILES: CCC1=C(C2=C(C=C1C)C(=O)C3=C(C2=O)C(OC3(C)C)(C(=O)OC)OC)O
InChI: InChI=1S/C20H22O7/c1-7-10-9(2)8-11-12(15(10)21)17(23)14-13(16(11)22)19(3,4)27-20(14,26-6)18(24)25-5/h8,21H,7H2,1-6H3
InChIKey: DSYKJFFQHNSURC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16091658
TTD ID: D0B9IA

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)

MIA Detail

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.