PCIDB

KNApSAcK Metabolite C00003585

Metabolite

KNApSAcK Entry

id C00003585
Name Protodioscin / 3beta,22alpha,26-Trihydroxyfurost-5-ene-3-O-beta-chacotrioside-26-O-beta-D-glucopyranoside
CAS RN 55056-80-9
Standard InChI InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22?,23?,25+,26-,27+,28+,29+,30?,31?,32+,33+,34+,35-,36+,37+,38?,39?,40?,41?,42+,43-,44?,45-,46+,47+,48-,49+,50+,51-/m1/s1
Standard InChI (Main Layer) InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3

Cluster

Phytochemical cluster No. 11
KCF-S cluster No. 21

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL1163175 CHEMBL1981285 CHEMBL1995734

KEGG

By LinkDB C08907

CTD

By CAS RN