PCIDB

KNApSAcK Metabolite C00031900

Metabolite

KNApSAcK Entry

id C00031900
Name Isoescin Ia
CAS RN 219944-39-5
Standard InChI InChI=1S/C55H88O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10,25-44,47-49,56-58,60-68H,11-22H2,1-9H3,(H,69,70)/b23-10+/t25?,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49?,51-,52+,53+,54+,55-/m0/s1
Standard InChI (Main Layer) InChI=1S/C55H88O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10,25-44,47-49,56-58,60-68H,11-22H2,1-9H3,(H,69,70)

Cluster

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

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

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 chinensis 290911 Hippocastanaceae rosids Viridiplantae