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
- 4589
- Core Entity Id
- 8291
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-4,5-methylenedioxy benzoic acid
- Name En
- Pubchem Id
- 607309
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)C(=O)O
- Molecular Formula
- C9H8O5
- Molecular Weight
- 196.1580
- Inchikey
- AOHAPDDBNAPPIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1221
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methoxy-4, 5-methylenedioxy benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-4,5-methylenedioxy benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-4,5-methylenedioxy benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Benzodioxole-5-carboxylic acid, 7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid, 7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHOXY-4,5-METHYLENEDIOXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHOXY-4,5-METHYLENEDIOXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
526-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
526-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-METHOXY-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
7-METHOXY-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-1,3-benzodioxide-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-1,3-benzodioxide-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-1,3-benzodioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-1,3-benzodioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-piperonylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-piperonylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxybenzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxybenzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
RRP636WWT7
Role
alias
Source
HERB_v2
Preferred
No
Name
RRP636WWT7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RRP636WWT7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RRP636WWT7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methoxy-4, 5-methylenedioxy benzoic acid1,3-Benzodioxole-5-carboxylic acid, 7-methoxy-3-METHOXY-4,5-METHYLENEDIOXYBENZOIC ACID526-34-17-METHOXY-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID7-Methoxy-1,3-benzodioxide-5-carboxylic acid7-Methoxy-1,3-benzodioxole-5-carboxylic acid7-Methoxy-piperonylic acid7-methoxybenzo[d][1,3]dioxole-5-carboxylic acidRRP636WWT7UNII-RRP636WWT7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008793
Npass
NPC244749
Tcmid
40858
Pub Chem
607309
Tcmbank
TCMBANKIN004854
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)
Mol Wt
196.158
Smiles
COC1=CC(=CC2=C1OCO2)C(=O)O
Mol Log P
1.1221
In Ch Ikey
AOHAPDDBNAPPIN-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.767
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)C(=O)O
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C(=O)O
Herb Alias Names
526-34-17-Methoxy-1,3-benzodioxole-5-carboxylic acid7-Methoxy-1,3-benzodioxide-5-carboxylic acid7-METHOXY-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID7-methoxybenzo[d][1,3]dioxole-5-carboxylic acidRRP636WWT71,3-Benzodioxole-5-carboxylic acid, 7-methoxy-3-METHOXY-4,5-METHYLENEDIOXYBENZOIC ACIDUNII-RRP636WWT77-Methoxy-piperonylic acid
Molecular Weight
196.16 g/mol
Molecular Formula
C9H8O5
Molecular Formula
C9H8O5
Num Rotatable Bonds
2