PCIDB

KNApSAcK Metabolite C00034555

Metabolite

KNApSAcK Entry

id C00034555
Name Isotheasaponin B2 / (-)-Isotheasaponin B2
CAS RN 906451-38-5
Standard InChI InChI=1S/C63H92O26/c1-28(66)82-51-52(85-39(70)17-14-29-12-10-9-11-13-29)63(27-65)31(22-58(51,2)3)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)69)84-57-50(89-55-45(76)43(74)42(73)34(24-64)83-55)47(46(77)48(87-57)53(78)79)86-56-49(41(72)33(68)26-81-56)88-54-44(75)40(71)32(67)25-80-54/h9-15,17,31-38,40-52,54-57,64-65,67-69,71-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1
Standard InChI (Main Layer) InChI=1S/C63H92O26/c1-28(66)82-51-52(85-39(70)17-14-29-12-10-9-11-13-29)63(27-65)31(22-58(51,2)3)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)69)84-57-50(89-55-45(76)43(74)42(73)34(24-64)83-55)47(46(77)48(87-57)53(78)79)86-56-49(41(72)33(68)26-81-56)88-54-44(75)40(71)32(67)25-80-54/h9-15,17,31-38,40-52,54-57,64-65,67-69,71-77H,16,18-27H2,1-8H3,(H,78,79)

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
asterids 1

Family

family name count
Theaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Camellia sinensis var.sinensis 4441 Theaceae asterids Viridiplantae