PCIDB

KNApSAcK Metabolite C00034791

Metabolite

KNApSAcK Entry

id C00034791
Name Aesculioside IVa / (-)-Aesculioside IVa
CAS RN 886840-42-2
Standard InChI InChI=1S/C57H90O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12,14,25,27-45,49-51,58-68H,13,15-23H2,1-11H3,(H,69,70)/b24-12-/t25?,27-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,54-,55+,56-,57-/m0/s1
Standard InChI (Main Layer) InChI=1S/C57H90O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12,14,25,27-45,49-51,58-68H,13,15-23H2,1-11H3,(H,69,70)

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 4

Link

ChEMBL

By standard InChI CHEMBL1094677
By standard InChI Main Layer CHEMBL1094677 CHEMBL1095341

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Hippocastanaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Aesculus pavia 43872 Hippocastanaceae rosids Viridiplantae

Human Protein / Gene in interaction

2 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P11387 DNA topoisomerase 1 Isomerase CHEMBL1094677 CHEMBL1095341 CHEMBL1111926 (2) CHEMBL1110069 (1)
CHEMBL1110073 (1) CHEMBL1110074 (1)
CHEMBL1110076 (1) CHEMBL1110077 (1)
CHEMBL1110078 (1)
0 / 0
P11388 DNA topoisomerase 2-alpha Isomerase CHEMBL1094677 CHEMBL1095341 CHEMBL1111927 (2)
0 / 0