PCIDB

KNApSAcK Metabolite C00002280

Metabolite

KNApSAcK Entry

id C00002280
Name Benzoylecgonine
CAS RN 519-09-5
Standard InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12?,13+,14?/m1/s1
Standard InChI (Main Layer) InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)

Cluster

Phytochemical cluster No. 1
KCF-S cluster No. 8495

Link

ChEMBL

By standard InChI CHEMBL284394
By standard InChI Main Layer CHEMBL284394 CHEMBL324339 CHEMBL608547 CHEMBL1671895

KEGG

By LinkDB C10847

CTD

By CAS RN C005618

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Erythroxylaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Erythroxylum coca 289672 Erythroxylaceae rosids Viridiplantae

Human Protein / Gene in interaction

6 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
Q12809 Potassium voltage-gated channel subfamily H member 2 KCNH, Kv10-12.x (Ether-a-go-go) CHEMBL1671895 CHEMBL1676103 (1)
2 / 2
P39748 Flap endonuclease 1 Enzyme CHEMBL1671895 CHEMBL1794486 (1)
0 / 0
O75496 Geminin Unclassified protein CHEMBL1671895 CHEMBL2114780 (1)
0 / 0
P83916 Chromobox protein homolog 1 Unclassified protein CHEMBL1671895 CHEMBL1794401 (1)
0 / 0
Q96QE3 ATPase family AAA domain-containing protein 5 Unclassified protein CHEMBL1671895 CHEMBL1738588 (1)
0 / 0
Q9UNA4 DNA polymerase iota Enzyme CHEMBL1671895 CHEMBL1794483 (1)
0 / 0

CTD interaction (1)

compound gene gene name gene description interaction interaction type form reference
pmid
C005618 1066 CES1
ACAT
CE-1
CEH
CES2
HMSE
HMSE1
PCE-1
REH
SES1
TGH
hCE-1
carboxylesterase 1 (EC:3.1.1.1 3.1.1.56) CES1 protein results in increased chemical synthesis of benzoylecgonine increases chemical synthesis
protein 9311626

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (2)

OMIM preferred title UniProt
#613688 Long qt syndrome 2; lqt2 Q12809
#609620 Short qt syndrome 1; sqt1 Q12809

KEGG DISEASE (2)

KEGG disease name UniProt
H00720 Long QT syndrome Q12809 (related)
H00725 Short QT syndrome Q12809 (related)

Diseases related to CTD interactions

6 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D019970 C005618 Cocaine-Related Disorders marker/mechanism
9428994
9605252
10767403
11005179
11043651
11916369
12422991
12603231
15300716
15730347
17132243
18164886
18991889
D003072 C005618 Cognition Disorders marker/mechanism
18571546
D009203 C005618 Myocardial Infarction marker/mechanism
8240585
D011297 C005618 Prenatal Exposure Delayed Effects marker/mechanism
18571546
D012120 C005618 Respiration Disorders marker/mechanism
7486043
D012640 C005618 Seizures marker/mechanism
1348065
1592014
7486043
11185967