PCIDB

KNApSAcK Metabolite C00003306

Metabolite

KNApSAcK Entry

id C00003306
Name Isohelenin / Isoalantolactone / Isoallantolactone
CAS RN 470-17-7
Standard InChI InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
Standard InChI (Main Layer) InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3

Cluster

Phytochemical cluster No. 38
KCF-S cluster No. 69

Link

ChEMBL

By standard InChI CHEMBL137803
By standard InChI Main Layer CHEMBL273254 CHEMBL137803 CHEMBL1410671 CHEMBL1451900 CHEMBL2000732

KEGG

By LinkDB C09484

CTD

By CAS RN C032787

Human Protein / Gene in interaction

6 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL1410671 CHEMBL1614110 (1)
1 / 0
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL1410671 CHEMBL1614027 (1)
0 / 1
P03372 Estrogen receptor NR3A1 CHEMBL137803 CHEMBL1941568 (1) CHEMBL1941569 (1)
1 / 1
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL1410671 CHEMBL1613777 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL1451900 CHEMBL1614108 (1) CHEMBL1613886 (1)
0 / 1
Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 Enzyme CHEMBL1451900 CHEMBL1614364 (1)
1 / 1

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (4)

OMIM preferred title UniProt
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#615363 Estrogen resistance; estrr P03372
#607250 Spinocerebellar ataxia, autosomal recessive, with axonal neuropathy; scan1 Q9NUW8

KEGG DISEASE (5)

KEGG disease name UniProt
H00026 Endometrial Cancer P03372 (marker)
H00036 Osteosarcoma P08684 (marker)
H01205 Coumarin resistance P11712 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00063 Spinocerebellar ataxia (SCA) Q9NUW8 (related)