PCIDB

KNApSAcK Metabolite C00003723

Metabolite

KNApSAcK Entry

id C00003723
Name Obacunone
CAS RN 751-03-1
Standard InChI InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
Standard InChI (Main Layer) InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 204

Link

ChEMBL

By standard InChI CHEMBL404140
By standard InChI Main Layer CHEMBL404140

KEGG

By LinkDB C08775

CTD

By CAS RN C067207

Human Protein / Gene in interaction

1 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
Q96QE3 ATPase family AAA domain-containing protein 5 Unclassified protein CHEMBL404140 CHEMBL1738588 (1)
0 / 0

CTD interaction (9)

compound gene gene name gene description interaction interaction type form reference
pmid
C067207 581 BAX
BCL2L4
BCL2-associated X protein obacunone results in increased expression of BAX protein increases expression
protein 21333732
C067207 596 BCL2
Bcl-2
PPP1R50
B-cell CLL/lymphoma 2 obacunone results in decreased expression of BCL2 protein decreases expression
protein 21333732
C067207 836 CASP3
CPP32
CPP32B
SCA-1
caspase 3, apoptosis-related cysteine peptidase (EC:3.4.22.56) obacunone results in decreased expression of CASP3 protein decreases expression
protein 21333732
C067207 836 CASP3
CPP32
CPP32B
SCA-1
caspase 3, apoptosis-related cysteine peptidase (EC:3.4.22.56) obacunone results in increased activity of CASP3 protein increases activity
protein 21333732
C067207 841 CASP8
ALPS2B
CAP4
Casp-8
FLICE
MACH
MCH5
caspase 8, apoptosis-related cysteine peptidase (EC:3.4.22.61) obacunone results in decreased expression of CASP8 protein decreases expression
protein 21333732
C067207 842 CASP9
APAF-3
APAF3
ICE-LAP6
MCH6
PPP1R56
caspase 9, apoptosis-related cysteine peptidase (EC:3.4.22.62) obacunone results in increased activity of CASP9 protein increases activity
protein 21333732
C067207 5743 PTGS2
COX-2
COX2
GRIPGHS
PGG/HS
PGHS-2
PHS-2
hCox-2
prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) (EC:1.14.99.1) obacunone results in decreased expression of PTGS2 protein decreases expression
protein 21333732
C067207 5970 RELA
NFKB3
p65
v-rel avian reticuloendotheliosis viral oncogene homolog A obacunone results in decreased expression of RELA protein decreases expression
protein 21333732
C067207 7157 TP53
BCC7
LFS1
P53
TRP53
tumor protein p53 obacunone results in increased expression of TP53 protein increases expression
protein 21333732