Relationship Network
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Herb: 4Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39014
- Core Entity Id
- 69813
- Source Entity Count
- 1
- Preferred Name
- 1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
- Name En
- Pubchem Id
- 10904292
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
- Molecular Formula
- C21H20O5
- Molecular Weight
- 352.3860
- Inchikey
- JUDCTVXWYFNGQQ-FQXJPFFWSA-N
- Inchi
- InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
- Cas Id
- Ob Score
- 3.8770
- Mol Logp
- 3.9669
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,4E,6E)-1,7-bis-(4-Hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-Bis(3-methoxy-4-hydroxyphenyl)-1,4,6-heptatriene-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-Bis(3-methoxy-4-hydroxyphenyl)-1,4,6-heptatriene-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
470466-02-5
Role
alias
Source
HERB_v2
Preferred
No
Name
470466-02-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ASC-J9 compound
Role
alias
Source
HERB_v2
Preferred
No
Name
ASC-J9 compound
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176637
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL482607
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482607
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL482607
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL482607
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3294805
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3294805
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3294805
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3294805
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one(1E,4E,6E)-1,7-bis-(4-Hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one1,7-Bis(3-methoxy-4-hydroxyphenyl)-1,4,6-heptatriene-3-one1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one470466-02-5ASC-J9 compoundCHEBI:176637CHEMBL482607SCHEMBL3294805
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002000
Npass
NPC60962
Tcmid
2466
Tcmsp
MOL004312
Sym Map
SMIT00883
Pub Chem
10904292
Tcmbank
TCMBANKIN048293
Etcm Ingredient
1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one
Itcmdb Generated
ITX-INGREDIENT-79D11516DD74
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+
Mol Wt
352.3860000000001
Smiles
COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Mol Log P
3.966900000000004
Version
v1,v2
In Ch Ikey
JUDCTVXWYFNGQQ-FQXJPFFWSA-N
Ob Score
3.8769663.8769660683.877
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02466.mol2
Reference
4643
Num Hdonors
2
Drug Likeness
0.582
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Molecule Weight
352.41
Canonical Smiles
COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Herb Alias Names
(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-oneASC-J9 compound1,7-bis(4-Hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-oneCHEMBL482607SCHEMBL3294805CHEBI:176637(1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one470466-02-5
Molecular Weight
352.130
Molecular Weight
352.4 g/mol
Molecule Formula
C21H20O5
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.582