Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18892
- Core Entity Id
- 24178
- Source Entity Count
- 1
- Preferred Name
- Eupalinilide i
- Name En
- Pubchem Id
- 11292780
- Smiles Canonical
- CC(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CO)O
- Molecular Formula
- C20H26O9
- Molecular Weight
- 410.4190
- Inchikey
- VGEKTNDFEQYUQI-GQEGKNDZSA-N
- Inchi
- InChI=1S/C20H26O9/c1-8(4-5-21)17(24)27-10-6-20(26,7-22)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,21-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
- Isomeric Smiles
- C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1739
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalinilide I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupalinilide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalinilide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupalinilide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
秤杆升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG GAN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lindley Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
757202-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
757202-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464170
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464170
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
秤杆升麻CHENG GAN SHENG MALindley Eupatorium757202-25-8CHEMBL464170
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026137
Npass
NPC79932
Tcmid
7574
Pub Chem
11292780
Tcmbank
TCMBANKIN041502
Etcm Ingredient
Eupalinilide I
Itcmdb Generated
ITX-INGREDIENT-A7811C53A595
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O9/c1-8(4-5-21)17(24)27-10-6-20(26,7-22)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,21-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
Mol Wt
410.4190000000002
Mol Log P
-1.173899999999999
In Ch Ikey
VGEKTNDFEQYUQI-GQEGKNDZSA-N
Tcm Name
秤杆升麻
Tcm Name2
CHENG GAN SHENG MA
Mol2 Path
/TCM_database/2007_3d_all/07575.mol2
Reference
4762
Num Hdonors
4
Tcm Name En
Lindley Eupatorium
Drug Likeness
0.256
Num Hacceptors
9
Isomeric Smiles
C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CO)O
Canonical Smiles
CC(=CCO)C(=O)OC1CC(C2C(C3C1C(=C)C(=O)O3)C4(C(C2O)O4)C)(CO)O
Herb Alias Names
CHEMBL464170757202-25-8
Molecular Weight
410.160
Molecular Weight
410.4 g/mol
Molecular Formula
C20H26O9
Molecular Formula
C20H26O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.228