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
- 4590
- Core Entity Id
- 8292
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxy-4',5'-methylenedioxyflavone
- Name En
- Pubchem Id
- 86059964
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3
- Molecular Formula
- C17H12O5
- Molecular Weight
- 296.2780
- Inchikey
- XYMIWTLARLBFMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3
- Cas Id
- Ob Score
- Mol Logp
- 3.1973
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-methoxy-4',5'-methylenedioxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-methoxy-4',5'-methylenedioxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-methoxy-4',5'-methylenedioxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
857859-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
857859-77-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one857859-77-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008794
Tcmid
14009
Pub Chem
86059964
Tcmbank
TCMBANKIN048571
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3
Mol Wt
296.278
Smiles
COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3
Mol Log P
3.197300000000001
In Ch Ikey
XYMIWTLARLBFMJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14016.mol2
Reference
5275
Num Hdonors
0
Drug Likeness
0.727
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=CC=CC=C4O3
Herb Alias Names
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one857859-77-9
Molecular Weight
296.27 g/mol
Molecular Formula
C17H12O5
Molecular Formula
C17H12O5
Num Rotatable Bonds
2