Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11177
- Core Entity Id
- 15589
- Source Entity Count
- 1
- Preferred Name
- Aquaticoside c
- Name En
- Pubchem Id
- 21579245
- Smiles Canonical
- C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O
- Molecular Formula
- C23H26O11
- Molecular Weight
- 478.4500
- Inchikey
- YNPRPYLCRQBHMQ-JJOYARITSA-N
- Inchi
- InChI=1S/C23H26O11/c1-10-14(24)7-12-13(20(28)29)8-32-22(16(10)12)34-23-19(27)18(26)17(25)15(33-23)9-31-21(30)11-5-3-2-4-6-11/h2-6,8,12,14-19,22-27H,1,7,9H2,(H,28,29)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
- Isomeric Smiles
- C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4544
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aquaticoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aquaticoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aquaticoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
聚伞花椰菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU SAN HUA YE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cymose Brassica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
聚伞花椰菜JU SAN HUA YE CAICymose Brassica*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016536
Tcmid
1540
Pub Chem
21579245
Tcmbank
TCMBANKIN039638
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O11/c1-10-14(24)7-12-13(20(28)29)8-32-22(16(10)12)34-23-19(27)18(26)17(25)15(33-23)9-31-21(30)11-5-3-2-4-6-11/h2-6,8,12,14-19,22-27H,1,7,9H2,(H,28,29)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
Mol Wt
478.4500000000002
Mol Log P
-0.4544000000000001
In Ch Ikey
YNPRPYLCRQBHMQ-JJOYARITSA-N
Tcm Name
聚伞花椰菜
Tcm Name2
JU SAN HUA YE CAI
Mol2 Path
/TCM_database/2007_3d_all/01540.mol2
Reference
3833
Num Hdonors
5
Tcm Name En
Cymose Brassica*
Drug Likeness
0.265
Num Hacceptors
10
Isomeric Smiles
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=CC=C4)O)O)O)O
Canonical Smiles
C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O
Molecular Formula
C23H26O11
Num Rotatable Bonds
6