Details of the Drug

General Information of Drug (ID: DMHUXRP)

Drug Name

ARTORIGIDIN A

Synonyms

Artorigidin A; CHEMBL1094756

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): 2

Molecular Weight (mw)

504.6

Logarithm of the Partition Coefficient (xlogp)

7.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H32O7
IUPAC Name: (5R)-1,3,4,8,10-pentahydroxy-9,11-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one
Canonical SMILES: CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C([C@H](C3)C(=C)C)C(=C(C=C4O)O)O)CC=C(C)C)O)C
InChI: InChI=1S/C30H32O7/c1-13(2)7-9-16-25(33)17(10-8-14(3)4)29-24(26(16)34)27(35)19-11-18(15(5)6)22-23(30(19)37-29)20(31)12-21(32)28(22)36/h7-8,12,18,31-34,36H,5,9-11H2,1-4,6H3/t18-/m1/s1
InChIKey: LAAYVNVIRVOBNR-GOSISDBHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Cytotoxic and NF-kappaB inhibitory constituents of Artocarpus rigida. J Nat Prod. 2010 May 28;73(5):949-55.