KNApSAcK Metabolite C00034789
Metabolite
KNApSAcK Entry
| id | C00034789 |
|---|---|
| Name | Aesculioside IIc / (-)-Aesculioside IIc |
| CAS RN | 886840-40-0 |
| Standard InChI | InChI=1S/C52H82O21/c1-10-22(2)43(66)73-41-40(63)52(21-55)24(17-47(41,3)4)23-11-12-28-49(7)15-14-30(48(5,6)27(49)13-16-50(28,8)51(23,9)18-29(52)56)69-46-39(72-45-35(61)33(59)31(57)25(19-53)67-45)37(36(62)38(71-46)42(64)65)70-44-34(60)32(58)26(20-54)68-44/h10-11,24-41,44-46,53-63H,12-21H2,1-9H3,(H,64,65)/b22-10-/t24-,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,49-,50+,51+,52-/m0/s1 |
| Standard InChI (Main Layer) | InChI=1S/C52H82O21/c1-10-22(2)43(66)73-41-40(63)52(21-55)24(17-47(41,3)4)23-11-12-28-49(7)15-14-30(48(5,6)27(49)13-16-50(28,8)51(23,9)18-29(52)56)69-46-39(72-45-35(61)33(59)31(57)25(19-53)67-45)37(36(62)38(71-46)42(64)65)70-44-34(60)32(58)26(20-54)68-44/h10-11,24-41,44-46,53-63H,12-21H2,1-9H3,(H,64,65) |
Cluster
| Phytochemical cluster | No. 51 |
|---|---|
| KCF-S cluster | No. 4 |
Link
ChEMBL
| By standard InChI | CHEMBL1095014 |
|---|---|
| By standard InChI Main Layer | CHEMBL1095014 |
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 pavia | 43872 | Hippocastanaceae | rosids | Viridiplantae |
Human Protein / Gene in interaction
2 ChEMBL Protein in interactions
| accession | description | class description | compound | assay ID (# of activities) |
# of diseases
(OMIM / KEGG) |
|---|---|---|---|---|---|
| P11387 | DNA topoisomerase 1 | Isomerase | CHEMBL1095014 |
CHEMBL1111926
(1)
CHEMBL1110069
(1)
CHEMBL1110072 (1) CHEMBL1110074 (1) CHEMBL1110076 (1) CHEMBL1110077 (1) CHEMBL1110078 (1) |
0 / 0 |
| P11388 | DNA topoisomerase 2-alpha | Isomerase | CHEMBL1095014 |
CHEMBL1111927
(1)
|
0 / 0 |