Details of the Drug

General Information of Drug (ID: DMZ5YMH)

Drug Name

(11E)-OCTADEC-11-ENOIC ACID

Synonyms

cis-vaccenic acid; (Z)-octadec-11-enoic acid; cis-11-Octadecenoic acid; 506-17-2; 11Z-Octadecenoic acid; (11E)-octadec-11-enoic acid; Asclepic acid; (Z)-11-Octadecenoic acid; 11-Octadecenoic acid, (Z)-; UNII-400K7322UW; CHEBI:50464; 400K7322UW; cis-octadec-11-enoic acid; VCA; trans-11-Octadecensaeure; 11-cis-Octadecenoic acid; C18:1n-7; cis-11-Vaccenic acid; AC1NR0QT; 11(Z)-Octadecenoic acid; cis-D11-Octadecenoic acid; SCHEMBL97463; (11Z)octadec-11-enoic acid; (11Z)-octadec-11-enoic acid; CHEMBL1236642; UWHZIFQPPBDJPM-FPLPWBNLSA-N

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)

282.5

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H34O2
IUPAC Name: (Z)-octadec-11-enoic acid
Canonical SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)O
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
InChIKey: UWHZIFQPPBDJPM-FPLPWBNLSA-N

Cross-matching ID

PubChem CID: 5282761
ChEBI ID: CHEBI:50464
CAS Number: 506-17-2
DrugBank ID: DB04801
TTD ID: D0V6DE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor delta (PPARD)	DTT	PPARD	3.78E-01	9.87E-03	0.06

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.