PCIDB

KNApSAcK Metabolite C00003497

Metabolite

KNApSAcK Entry

id C00003497
Name Aescin
CAS RN 6805-41-0
Standard InChI InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)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)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,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/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)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)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)

Cluster

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

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL403501 CHEMBL405484 CHEMBL507233 CHEMBL505939 CHEMBL1159568 CHEMBL1875956

KEGG

By LinkDB C08921

CTD

By CAS RN D004928

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 hippocastanum 43364 Hippocastanaceae rosids Viridiplantae

Human Protein / Gene in interaction

3 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P35414 Apelin receptor Neuropeptide receptor CHEMBL1875956 CHEMBL1794368 (1)
0 / 0
P32302 C-X-C chemokine receptor type 5 CXC chemokine receptor CHEMBL1875956 CHEMBL1794444 (1)
0 / 0
P51684 C-C chemokine receptor type 6 CC chemokine receptor CHEMBL1875956 CHEMBL1794474 (1)
0 / 0