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
- 761
- Core Entity Id
- 4039
- Source Entity Count
- 1
- Preferred Name
- 2,4'-dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
- Name En
- Pubchem Id
- 11010837
- Smiles Canonical
- CC(=C)C(CC1=C(C=CC(=C1)C(=O)COC)OC)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- JELNFKGVAOEPOE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O4/c1-10(2)13(16)8-12-7-11(14(17)9-18-3)5-6-15(12)19-4/h5-7,13,16H,1,8-9H2,2-4H3
- Isomeric Smiles
- CC(=C)C(CC1=C(C=CC(=C1)C(=O)COC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0038
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4'-Dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4'-Dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4'-dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4'-dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Skyflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假连翘JIA LIAN QIAOCreeping Skyflower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004337
Tcmid
6243
Pub Chem
11010837
Tcmbank
TCMBANKIN043721
Etcm Ingredient
2,4'-Dimethoxy-3'-(2-hydroxy-3-methyl-3-butenyl)acetophenone
Itcmdb Generated
ITX-INGREDIENT-6C8119A9F529
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O4/c1-10(2)13(16)8-12-7-11(14(17)9-18-3)5-6-15(12)19-4/h5-7,13,16H,1,8-9H2,2-4H3
Mol Wt
264.321
Mol Log P
2.0038
In Ch Ikey
JELNFKGVAOEPOE-UHFFFAOYSA-N
Tcm Name
假连翘
Tcm Name2
JIA LIAN QIAO
Mol2 Path
/TCM_database/2007_3d_all/06244.mol2
Reference
4179
Num Hdonors
1
Tcm Name En
Creeping Skyflower
Drug Likeness
0.604
Num Hacceptors
4
Isomeric Smiles
CC(=C)C(CC1=C(C=CC(=C1)C(=O)COC)OC)O
Canonical Smiles
CC(=C)C(CC1=C(C=CC(=C1)C(=O)COC)OC)O
Molecular Weight
264.140
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.126
Quantitative Estimate Of Drug Likeness（Qed）
0.604