Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5492
- Core Entity Id
- 9296
- Source Entity Count
- 1
- Preferred Name
- 4-(2,4,5-trimethoxyphenyl)-but-1,3-diene
- Name En
- Pubchem Id
- 85447604
- Smiles Canonical
- COC1=CC(=C(C=C1C=CC=C)OC)OC
- Molecular Formula
- C13H16O3
- Molecular Weight
- 220.2680
- Inchikey
- WACVTIABRPEUPH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h5-9H,1H2,2-4H3
- Isomeric Smiles
- COC1=CC(=C(C=C1C=CC=C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9116
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(2,4,5-Trimethoxyphenyl)-but-1,3-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(2,4,5-trimethoxyphenyl)-but-1,3-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(2,4,5-trimethoxyphenyl)-but-1,3-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(2,4,5-trimethoxyphenyl)-but-1,3-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009852
Tcmid
21908
Pub Chem
85447604
Tcmbank
TCMBANKIN041261
Etcm Ingredient
4-(2,4,5-Trimethoxyphenyl)-but-1,3-diene
Itcmdb Generated
ITX-INGREDIENT-401C48CE75A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h5-9H,1H2,2-4H3
Mol Wt
220.268
Smiles
COC1=CC(=C(C=C1C=CC=C)OC)OC
Mol Log P
2.911600000000001
In Ch Ikey
WACVTIABRPEUPH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21924.mol2
Reference
4081, 4532
Num Hdonors
0
Drug Likeness
0.714
Num Hacceptors
3
Isomeric Smiles
COC1=CC(=C(C=C1C=CC=C)OC)OC
Canonical Smiles
COC1=CC(=C(C=C1C=CC=C)OC)OC
Molecular Weight
220.110
Molecular Weight
220.26 g/mol
Molecular Formula
C13H16O3
Molecular Formula
C13H16O3
Molecular Formula
C13H16O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.161
Quantitative Estimate Of Drug Likeness（Qed）
0.714