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
- 13998
- Core Entity Id
- 18727
- Source Entity Count
- 1
- Preferred Name
- Celephtalide a
- Name En
- Pubchem Id
- 11405977
- Smiles Canonical
- CC(CCC1C2=CC=CC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C18H24O8
- Molecular Weight
- 368.3820
- Inchikey
- JXLOFNHWMAAUEM-VXGGFUAWSA-N
- Inchi
- InChI=1S/C18H24O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12?,13+,14+,15-,16+,18+/m0/s1
- Isomeric Smiles
- C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1167
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celephtalide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celephtalide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celephtalide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celephtalide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
旱芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wildcelery
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱芹HAN QINWildcelery
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020035
Tcmid
3372
Pub Chem
11405977
Tcmbank
TCMBANKIN038199
Etcm Ingredient
Celephtalide A
Itcmdb Generated
ITX-INGREDIENT-BE5A76305EFA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12?,13+,14+,15-,16+,18+/m0/s1
Mol Wt
368.3820000000001
Mol Log P
-0.1167000000000001
In Ch Ikey
JXLOFNHWMAAUEM-VXGGFUAWSA-N
Tcm Name
旱芹
Tcm Name2
HAN QIN
Mol2 Path
/TCM_database/2007_3d_all/03372.mol2
Reference
3477
Num Hdonors
4
Tcm Name En
Wildcelery
Drug Likeness
0.512
Num Hacceptors
8
Isomeric Smiles
C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC(CCC1C2=CC=CC=C2C(=O)O1)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
368.150
Molecular Formula
C18H24O8
Molecular Formula
C18H24O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.512