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
- 18878
- Core Entity Id
- 24163
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin d
- Name En
- Pubchem Id
- 101190708
- Smiles Canonical
- CC1=CC2C(C(CC(=CCC1)C)C(=O)C(=C)C(CO)OC)C(=C)C(=O)O2
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- PLSOHONTMWIZFO-BBWAAYRXSA-N
- Inchi
- InChI=1S/C21H28O5/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)26-17)16(9-12)20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3/b12-7-,13-10-/t16-,17-,18?,19+/m1/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@H]([C@@H](C/C(=C\CC1)/C)C(=O)C(=C)C(CO)OC)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.9095
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupaglehnin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupaglehnin d
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
HBIN026125
Tcmid
7562
Pub Chem
101190708
Tcmbank
TCMBANKIN042889
Etcm Ingredient
Eupaglehnin D
Itcmdb Generated
ITX-INGREDIENT-2BDAE9E95061
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O5/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)26-17)16(9-12)20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3/b12-7-,13-10-/t16-,17-,18?,19+/m1/s1
Mol Wt
360.4500000000001
Mol Log P
2.909500000000001
In Ch Ikey
PLSOHONTMWIZFO-BBWAAYRXSA-N
Tcm Name
库页岛泽兰
Tcm Name2
KU YE DAO ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07563.mol2
Reference
4226
Num Hdonors
1
Tcm Name En
Sachalin Eupatorium*
Drug Likeness
0.464
Num Hacceptors
5
Isomeric Smiles
C/C/1=C/[C@@H]2[C@H]([C@@H](C/C(=C\CC1)/C)C(=O)C(=C)C(CO)OC)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)C(=O)C(=C)C(CO)OC)C(=C)C(=O)O2
Molecular Weight
360.190
Molecular Weight
360.4 g/mol
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.779
Quantitative Estimate Of Drug Likeness（Qed）
0.464