KNApSAcK Metabolite C00034788
Metabolite
KNApSAcK Entry
| id | C00034788 |
|---|---|
| Name | Aesculioside IIb / (-)-Aesculioside IIb |
| CAS RN | 886840-39-7 |
| Standard InChI | InChI=1S/C52H82O22/c1-9-22(2)43(67)74-41-40(64)52(21-56)24(16-47(41,3)4)23-10-11-28-48(5)14-13-30(49(6,20-55)27(48)12-15-50(28,7)51(23,8)17-29(52)57)70-46-39(73-45-35(62)33(60)31(58)25(18-53)68-45)37(36(63)38(72-46)42(65)66)71-44-34(61)32(59)26(19-54)69-44/h9-10,24-41,44-46,53-64H,11-21H2,1-8H3,(H,65,66)/b22-9-/t24-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 |
| Standard InChI (Main Layer) | InChI=1S/C52H82O22/c1-9-22(2)43(67)74-41-40(64)52(21-56)24(16-47(41,3)4)23-10-11-28-48(5)14-13-30(49(6,20-55)27(48)12-15-50(28,7)51(23,8)17-29(52)57)70-46-39(73-45-35(62)33(60)31(58)25(18-53)68-45)37(36(63)38(72-46)42(65)66)71-44-34(61)32(59)26(19-54)69-44/h9-10,24-41,44-46,53-64H,11-21H2,1-8H3,(H,65,66) |
Cluster
| Phytochemical cluster | No. 51 |
|---|---|
| KCF-S cluster | No. 4 |
Link
ChEMBL
| By standard InChI | |
|---|---|
| By standard InChI Main Layer | CHEMBL1095015 |
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
1 ChEMBL Protein in interactions
| accession | description | class description | compound | assay ID (# of activities) |
# of diseases
(OMIM / KEGG) |
|---|---|---|---|---|---|
| P11387 | DNA topoisomerase 1 | Isomerase | CHEMBL1095015 |
CHEMBL1110069
(1)
CHEMBL1110072
(1)
|
0 / 0 |