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
- 18875
- Core Entity Id
- 24158
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin a
- Name En
- Pubchem Id
- 101190706
- Smiles Canonical
- CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)COC)C(=C)C(=O)O2
- Molecular Formula
- C21H28O6
- Molecular Weight
- 376.4490
- Inchikey
- OTWFEXKPUVHGDY-MGNPHQMRSA-N
- Inchi
- InChI=1S/C21H28O6/c1-13-6-5-7-14(2)11-18(19-15(3)20(23)26-17(19)10-13)27-21(24)16(8-9-22)12-25-4/h7-8,10,17-19,22H,3,5-6,9,11-12H2,1-2,4H3/b13-10-,14-7-,16-8+/t17-,18-,19+/m1/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)OC(=O)/C(=C/CO)/COC)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.6376
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupaglehnin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupaglehnin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
库页岛泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YE DAO ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sachalin Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
库页岛泽兰KU YE DAO ZE LANSachalin Eupatorium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026122
Tcmid
7559
Pub Chem
101190706
Tcmbank
TCMBANKIN038793
Etcm Ingredient
Eupaglehnin A
Itcmdb Generated
ITX-INGREDIENT-331688D48E9B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O6/c1-13-6-5-7-14(2)11-18(19-15(3)20(23)26-17(19)10-13)27-21(24)16(8-9-22)12-25-4/h7-8,10,17-19,22H,3,5-6,9,11-12H2,1-2,4H3/b13-10-,14-7-,16-8+/t17-,18-,19+/m1/s1
Mol Wt
376.4490000000002
Mol Log P
2.637600000000001
In Ch Ikey
OTWFEXKPUVHGDY-MGNPHQMRSA-N
Tcm Name
库页岛泽兰
Tcm Name2
KU YE DAO ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07560.mol2
Reference
4226
Num Hdonors
1
Tcm Name En
Sachalin Eupatorium*
Drug Likeness
0.451
Num Hacceptors
6
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)OC(=O)/C(=C/CO)/COC)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)COC)C(=C)C(=O)O2
Molecular Weight
376.190
Molecular Weight
376.4 g/mol
Molecular Formula
C21H28O6
Molecular Formula
C21H28O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.582
Quantitative Estimate Of Drug Likeness（Qed）
0.307