Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29635
- Core Entity Id
- 36123
- Source Entity Count
- 1
- Preferred Name
- Phenol,4-(3-(benzoyloxy)-1-propenyl)-2-methoxy-
- Name En
- Pubchem Id
- 6441293
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3110
- Inchikey
- LAAPRQODJPXAHC-AATRIKPKSA-N
- Inchi
- InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O
- Cas Id
- Ob Score
- 8.8350
- Mol Logp
- 3.2710
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenol, 4-(3-(Benzoyloxy)-1-Propenyl)-2-Methoxy-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenol,4-(3-(benzoyloxy)-1-propenyl)-2-methoxy-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenol,4-(3-(benzoyloxy)-1-propenyl)-2-methoxy-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-Hydroxy-3-methoxyphenyl)allyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxy-3-methoxyphenyl)allyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4159-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4159-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024326135
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024326135
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:86598
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:86598
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19751387
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19751387
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(3-(benzoyloxy)-1-propenyl)-2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5449165
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
benzoic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
coniferyl benzoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phenol, 4-(3-(Benzoyloxy)-1-Propenyl)-2-Methoxy-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl) benzoate(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate3-(4-Hydroxy-3-methoxyphenyl)allyl benzoate4159-29-9AKOS024326135CHEBI:86598Coniferyl benzoateSCHEMBL19751387[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoateST5449165[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] benzoatebenzoic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039490HBIN021364
Npass
NPC26288
Tcmid
233973985
Tcmsp
MOL012187
Sym Map
SMIT01731SMIT12981
Tcm Id
5517
Pub Chem
6441293
Tcmbank
TCMBANKIN061587
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+
Mol Wt
284.311
Smiles
COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O
Mol Log P
3.271000000000002
Version
v1,v2
In Ch Ikey
LAAPRQODJPXAHC-AATRIKPKSA-N
Ob Score
8.8358.835273544
Suppress
0
Num Hdonors
1
Drug Likeness
0.856
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O
Molecule Weight
284.33
Canonical Smiles
COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O
Herb Alias Names
Coniferyl benzoateconiferylbenzoate4159-29-9CHEBI:86598[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl) benzoateSCHEMBL19751387AKOS0243261353-(4-Hydroxy-3-methoxyphenyl)allyl benzoate
Molecular Weight
284.31 g/mol
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
5