PCIDB

KNApSAcK Metabolite C00036065

Metabolite

KNApSAcK Entry

id C00036065
Name Buddlejasaponin I
CAS RN 139501-36-3
Standard InChI InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1
Standard InChI (Main Layer) InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 11

Link

ChEMBL

By standard InChI CHEMBL1779148
By standard InChI Main Layer CHEMBL1779148

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
asterids 2

Family

family name count
Scrophulariaceae 2

List (2)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Buddleja japonica 26473 Scrophulariaceae asterids Viridiplantae
Buddleja madagascariensis Lam. 26473 Scrophulariaceae asterids Viridiplantae