Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29932
- Core Entity Id
- 36454
- Source Entity Count
- 1
- Preferred Name
- Piperonylic acid
- Name En
- Pubchem Id
- 7196
- Smiles Canonical
- C1OC2=C(O1)C=C(C=C2)C(=O)O
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.1320
- Inchikey
- VDVJGIYXDVPQLP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
- Isomeric Smiles
- C1OC2=C(O1)C=C(C=C2)C(=O)O
- Cas Id
- 94-53-1
- Ob Score
- 56.9430
- Mol Logp
- 1.1135
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperonylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
PIPERONYLIC ACID
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
PIPERONYLIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperonylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperonylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piperonylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Benzodioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole-5-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-(Methylenedioxy)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dioxymethylenebenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Methylenedioxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Methylenedioxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzodioxolecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
80860_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
94-53-1
Role
alias
Source
TCMBank
Preferred
No
Name
94-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
94-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-05972
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS018074
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002803
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[d][1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-342-8
Role
alias
Source
TCMBank
Preferred
No
Name
FR-1276
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliotropic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotropic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_001644
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004212
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006780
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002023
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001723
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001644
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00005830
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00005830
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00095970-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC10072
Role
alias
Source
TCMBank
Preferred
No
Name
P49805_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic acid methylene ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatechuic acid methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic acid methylene ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB003897
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065919.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065919.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM500580
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001022
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001152
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001164
Role
alias
Source
TCMBank
Preferred
No
Name
benzo[1,3]dioxole-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzo[1,3]dioxole-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperonylic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxole-5-carboxylic acid3,4-(Methylenedioxy)benzoic acid3,4-Dioxymethylenebenzoic acid3,4-Methylenedioxybenzoic acid5-Benzodioxolecarboxylic acid80860_FLUKA94-53-1AI3-05972AIDS018074BSPBio_002803Benzo[d][1,3]dioxole-5-carboxylic acidBenzoic acid, 3,4-(methylenedioxy)-EINECS 202-342-8FR-1276Heliotropic acidKBio2_001644KBio2_004212KBio2_006780KBio3_002023KBioGR_001723KBioSS_001644MFCD00005830NCGC00095970-01NSC10072P49805_ALDRICHProtocatechuic acid methylene etherSBB003897SDCCGMLS-0065919.P001SDCCGMLS-0065919.P002SPECTRUM500580Spectrum3_001022Spectrum4_001152Spectrum_001164benzo[1,3]dioxole-5-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
94-53-1
Herb
HBIN007503HBIN040103
Npass
NPC45404
Tcmid
33556
Tcmsp
MOL001612
Sym Map
SMIT03998
Tcm Id
8271
Pub Chem
7196
Tcmbank
TCMBANKIN058653
Etcm Ingredient
PIPERONYLIC ACID
Itcmdb Generated
ITX-INGREDIENT-293FB7A07E71
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
Mol Wt
166.132
Cas Id
94-53-1
Smiles
C1OC2=C(O1)C=C(C=C2)C(=O)O
Mol Log P
1.1135
Version
v1,v2
In Ch Ikey
VDVJGIYXDVPQLP-UHFFFAOYSA-N
Ob Score
56.9429549156.94295556.943
Suppress
0
Num Hdonors
1
Drug Likeness
0.679
Num Hacceptors
3
Isomeric Smiles
C1OC2=C(O1)C=C(C=C2)C(=O)O
Molecule Weight
166.14
Canonical Smiles
C1OC2=C(O1)C=C(C=C2)C(=O)O
Herb Alias Names
94-53-11,3-Benzodioxole-5-carboxylic acidBenzo[d][1,3]dioxole-5-carboxylic acidHeliotropic acid3,4-Methylenedioxybenzoic acidProtocatechuic acid methylene etherbenzo[1,3]dioxole-5-carboxylic acidMFCD000058303,4-(Methylenedioxy)benzoic acid
Molecular Weight
166.030
Molecular Weight
166.13
Molecular Formula
C8H6O4
Molecular Formula
C8H6O4
Molecular Formula
C8H6O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.679