Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18876
- Core Entity Id
- 24159
- Source Entity Count
- 1
- Preferred Name
- Eupaglehnin b
- Name En
- Pubchem Id
- 10894738
- Smiles Canonical
- CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)COC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- GAXRUMYQEOEBKW-UHIMBCETSA-N
- Inchi
- InChI=1S/C22H28O7/c1-13-6-5-7-14(2)11-19(20-15(3)21(25)28-18(20)10-13)29-22(26)17(8-9-23)12-27-16(4)24/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-7+,17-8+/t18-,19-,20+/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(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.5543
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaglehnin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaglehnin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupaglehnin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupaglehnin b
Role
preferred
Source
itcmdb_public
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
HBIN026123
Tcmid
7560
Pub Chem
10894738
Tcmbank
TCMBANKIN038053
Etcm Ingredient
Eupaglehnin B
Itcmdb Generated
ITX-INGREDIENT-7619BCEF03EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-13-6-5-7-14(2)11-19(20-15(3)21(25)28-18(20)10-13)29-22(26)17(8-9-23)12-27-16(4)24/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-7+,17-8+/t18-,19-,20+/m1/s1
Mol Wt
404.4590000000002
Mol Log P
2.5543
In Ch Ikey
GAXRUMYQEOEBKW-UHIMBCETSA-N
Tcm Name
库页岛泽兰
Tcm Name2
KU YE DAO ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07561.mol2
Reference
4226
Num Hdonors
1
Tcm Name En
Sachalin Eupatorium*
Drug Likeness
0.325
Num Hacceptors
7
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/COC(=O)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)OC(=O)C(=CCO)COC(=O)C)C(=C)C(=O)O2
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.253
Quantitative Estimate Of Drug Likeness（Qed）
0.221