PCIDB

KNApSAcK Metabolite C00031896

Metabolite

KNApSAcK Entry

id C00031896
Name Isocyasterone
CAS RN 54082-42-7
Standard InChI InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17?,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
Standard InChI (Main Layer) InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3

Cluster

Phytochemical cluster No. 11
KCF-S cluster No. 58

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL494249 CHEMBL1736717

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
asterids 1

Family

family name count
Lamiaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Ajuga taiwanensis 946572 Lamiaceae asterids Viridiplantae

Human Protein / Gene in interaction

2 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P08183 Multidrug resistance protein 1 drug CHEMBL494249 CHEMBL2091088 (1) CHEMBL2091094 (1)
CHEMBL2091097 (1) CHEMBL2091100 (1)
1 / 0
Q96QE3 ATPase family AAA domain-containing protein 5 Unclassified protein CHEMBL1736717 CHEMBL1738588 (1)
0 / 0

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (1)

OMIM preferred title UniProt
#612244 Inflammatory bowel disease 13; ibd13 P08183