Details of the Drug

General Information of Drug (ID: DMS58P1)

Drug Name

Clinopodic acid C

Synonyms

Clinopodic acid C; CHEMBL1080779; BDBM50310832; (R)-3-(3,4-Dihydroxyphenyl)-2-[3-[2beta-(3,4-dihydroxyphenyl)-3beta-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propenoyloxy]propionic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

538.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C27H22O12
IUPAC Name: (2S,3S)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
Canonical SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@H]([C@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O
InChI: InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m1/s1
InChIKey: KPKHMGUZUPELJC-RXYMDKBQSA-N

Cross-matching ID

PubChem CID: 44254596
TTD ID: D0H9BL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Matrix metalloproteinase-2 inhibitors from Clinopodium chinense var. parviflorum. J Nat Prod. 2009 Aug;72(8):1379-84.