Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6604
- Core Entity Id
- 10517
- Source Entity Count
- 1
- Preferred Name
- 5,7,2',3',4'-pentamethoxyflavone
- Name En
- 5,7,2',3',4'-Pentamethoxyflavone
- Pubchem Id
- 373146
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- XCRISFHOPWXTMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-11-8-16(24-3)18-13(21)10-15(27-17(18)9-11)12-6-7-14(23-2)20(26-5)19(12)25-4/h6-10H,1-5H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5030
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,2',3',4'-pentamethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,2',3',4'-pentamethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,2',3',4'-pentamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',3',4',5,7-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3',4',5,7-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxy-2-(2,3,4-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dimethoxy-2-(2,3,4-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
89121-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
89121-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM93442
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM93442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL77865
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL77865
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20327362
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20327362
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavonid, 6[2,3]
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavonid, 6[2,3]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC649089
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC649089
Role
alias
Source
itcmdb_public
Preferred
No
Name
XCRISFHOPWXTMT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XCRISFHOPWXTMT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',3',4',5,7-Pentamethoxyflavone5,7-Dimethoxy-2-(2,3,4-trimethoxyphenyl)-4H-chromen-4-one89121-55-1BDBM93442CHEMBL77865DTXSID20327362Flavonid, 6[2,3]NSC649089XCRISFHOPWXTMT-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011157
Npass
NPC9966
Tcmid
16856
Pub Chem
373146
Tcmbank
TCMBANKIN049376
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O7/c1-22-11-8-16(24-3)18-13(21)10-15(27-17(18)9-11)12-6-7-14(23-2)20(26-5)19(12)25-4/h6-10H,1-5H3
Mol Wt
372.3730000000002
Smiles
COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Mol Log P
3.503000000000002
In Ch Ikey
XCRISFHOPWXTMT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16869.mol2
Reference
3390
Num Hdonors
0
Drug Likeness
0.655
Num Hacceptors
7
Isomeric Smiles
COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Canonical Smiles
COC1=C(C(=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Herb Alias Names
2',3',4',5,7-Pentamethoxyflavone89121-55-15,7-Dimethoxy-2-(2,3,4-trimethoxyphenyl)-4H-chromen-4-oneNSC649089Flavonid, 6[2,3]CHEMBL77865BDBM93442DTXSID20327362XCRISFHOPWXTMT-UHFFFAOYSA-N
Molecular Weight
372.4 g/mol
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
6