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
- 18857
- Core Entity Id
- 24139
- Source Entity Count
- 1
- Preferred Name
- Eupachinilide c
- Name En
- Pubchem Id
- 101731294
- Smiles Canonical
- CC1=CC(C2C1C3C(C(CC2(CCl)O)OC(=O)C(=CCO)C)C(=C)C(=O)O3)O
- Molecular Formula
- C20H25ClO7
- Molecular Weight
- 412.8660
- Inchikey
- CAFZWQATQRNADA-FRKHOPSKSA-N
- Inchi
- InChI=1S/C20H25ClO7/c1-9(4-5-22)18(24)27-13-7-20(26,8-21)16-12(23)6-10(2)14(16)17-15(13)11(3)19(25)28-17/h4,6,12-17,22-23,26H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14?,15-,16?,17-,20+/m1/s1
- Isomeric Smiles
- CC1=C[C@H](C2C1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8614
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachinilide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupachinilide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupachinilide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupachinilide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
华泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华泽兰HUA ZE LANChinese Eupatorium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026103
Tcmid
7541
Pub Chem
101731294
Tcmbank
TCMBANKIN039841
Etcm Ingredient
Eupachinilide C
Itcmdb Generated
ITX-INGREDIENT-C9AFA9F92880
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25ClO7/c1-9(4-5-22)18(24)27-13-7-20(26,8-21)16-12(23)6-10(2)14(16)17-15(13)11(3)19(25)28-17/h4,6,12-17,22-23,26H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14?,15-,16?,17-,20+/m1/s1
Mol Wt
412.8660000000002
Mol Log P
0.8613999999999997
In Ch Ikey
CAFZWQATQRNADA-FRKHOPSKSA-N
Tcm Name
华泽兰
Tcm Name2
HUA ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07542.mol2
Reference
4739, 4762
Num Hdonors
3
Tcm Name En
Chinese Eupatorium
Drug Likeness
0.271
Num Hacceptors
7
Isomeric Smiles
CC1=C[C@H](C2C1[C@@H]3[C@@H]([C@@H](C[C@@]2(CCl)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)O
Canonical Smiles
CC1=CC(C2C1C3C(C(CC2(CCl)O)OC(=O)C(=CCO)C)C(=C)C(=O)O3)O
Molecular Weight
412.130
Molecular Weight
412.9 g/mol
Molecular Formula
C20H25ClO7
Molecular Formula
C20H25ClO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.102
Quantitative Estimate Of Drug Likeness（Qed）
0.229