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
- 13739
- Core Entity Id
- 18440
- Source Entity Count
- 1
- Preferred Name
- Caragaphenol a
- Name En
- Pubchem Id
- 11296881
- Smiles Canonical
- C1=CC(=CC=C1C=C2C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O
- Molecular Formula
- C42H30O9
- Molecular Weight
- 678.6930
- Inchikey
- AEOGCGVNRXJICU-PWKVCOFNSA-N
- Inchi
- InChI=1S/C42H30O9/c43-23-7-1-20(2-8-23)13-29-30-14-27(47)18-34-37(30)40(42(50-34)22-5-11-25(45)12-6-22)32-16-28(48)19-35-38(32)39(31-15-26(46)17-33(49)36(29)31)41(51-35)21-3-9-24(44)10-4-21/h1-19,39-49H/b29-13-/t39-,40+,41+,42-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C\2/C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0593
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caragaphenol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caragaphenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caragaphenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
狭叶锦鸡儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA YE JIN JI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nerrowleaf Peashrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
狭叶锦鸡儿XIA YE JIN JI ERNerrowleaf Peashrub
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019705
Npass
NPC193016
Tcmid
3149
Pub Chem
11296881
Tcmbank
TCMBANKIN045021
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H30O9/c43-23-7-1-20(2-8-23)13-29-30-14-27(47)18-34-37(30)40(42(50-34)22-5-11-25(45)12-6-22)32-16-28(48)19-35-38(32)39(31-15-26(46)17-33(49)36(29)31)41(51-35)21-3-9-24(44)10-4-21/h1-19,39-49H/b29-13-/t39-,40+,41+,42-/m1/s1
Mol Wt
678.6930000000004
Mol Log P
8.059299999999999
In Ch Ikey
AEOGCGVNRXJICU-PWKVCOFNSA-N
Tcm Name
狭叶锦鸡儿
Tcm Name2
XIA YE JIN JI ER
Mol2 Path
/TCM_database/2007_3d_all/03149.mol2
Reference
2557
Num Hdonors
7
Tcm Name En
Nerrowleaf Peashrub
Drug Likeness
0.098
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C\2/C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7[C@H]([C@@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=C2C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O
Molecular Weight
678.7 g/mol
Molecular Formula
C42H30O9
Num Rotatable Bonds
3