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
- 18853
- Core Entity Id
- 24134
- Source Entity Count
- 1
- Preferred Name
- Eupachifolin d
- Name En
- Pubchem Id
- 101277293
- Smiles Canonical
- CC1=CC(C2C1C3C(C(CC2(CCl)O)OC(=O)C(=CCO)C)C(=C)C(=O)O3)OC(=O)C
- Molecular Formula
- C22H27ClO8
- Molecular Weight
- 454.9030
- Inchikey
- ROLUXMBDEQQZQJ-SDNFJHMKSA-N
- Inchi
- InChI=1S/C22H27ClO8/c1-10(5-6-24)20(26)30-15-8-22(28,9-23)18-14(29-13(4)25)7-11(2)16(18)19-17(15)12(3)21(27)31-19/h5,7,14-19,24,28H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15-,16+,17-,18-,19-,22-/m1/s1
- Isomeric Smiles
- CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@]2(CCl)O)OC(=O)/C(=C\CO)/C)C(=C)C(=O)O3)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4322
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupachifolin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eupachifolin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupachifolin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupachifolin d
Role
preferred
Source
itcmdb_public
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
HBIN026100
Tcmid
7538
Pub Chem
101277293
Tcmbank
TCMBANKIN037488
Etcm Ingredient
Eupachifolin D
Itcmdb Generated
ITX-INGREDIENT-70D9C623C7DF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H27ClO8/c1-10(5-6-24)20(26)30-15-8-22(28,9-23)18-14(29-13(4)25)7-11(2)16(18)19-17(15)12(3)21(27)31-19/h5,7,14-19,24,28H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15-,16+,17-,18-,19-,22-/m1/s1
Mol Wt
454.9030000000002
Mol Log P
1.4322
In Ch Ikey
ROLUXMBDEQQZQJ-SDNFJHMKSA-N
Tcm Name
华泽兰
Tcm Name2
HUA ZE LAN
Mol2 Path
/TCM_database/2007_3d_all/07539.mol2
Reference
4739, 4762
Num Hdonors
2
Tcm Name En
Chinese Eupatorium
Drug Likeness
0.21
Num Hacceptors
8
Isomeric Smiles
CC1=C[C@H]([C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@]2(CCl)O)OC(=O)/C(=C\CO)/C)C(=C)C(=O)O3)OC(=O)C
Canonical Smiles
CC1=CC(C2C1C3C(C(CC2(CCl)O)OC(=O)C(=CCO)C)C(=C)C(=O)O3)OC(=O)C
Molecular Weight
454.140
Molecular Weight
454.9 g/mol
Molecular Formula
C22H27ClO8
Molecular Formula
C22H27ClO8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.161