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
- 17755
- Core Entity Id
- 22907
- Source Entity Count
- 1
- Preferred Name
- (e)-3-methoxy-4,5-methylenedioxycinnamic alchol
- Name En
- Pubchem Id
- 14801479
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)C=CC(=O)O
- Molecular Formula
- C11H10O5
- Molecular Weight
- 222.1960
- Inchikey
- TWUVAPFWYKZLOT-NSCUHMNNSA-N
- Inchi
- InChI=1S/C11H10O5/c1-14-8-4-7(2-3-10(12)13)5-9-11(8)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)/b3-2+
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)/C=C/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5217
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-3-Methoxy-4,5-Methylenedioxycinnamic Alchol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-Methoxy-4,5-Methylenedioxycinnamic Alchol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-3-methoxy-4,5-methylenedioxycinnamic alchol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-3-methoxy-4,5-methylenedioxycinnamic alchol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-3-methoxy-4,5-methylenedioxycinnamic alchol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-3-(7-METHOXY-2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(7-METHOXY-2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(7-Methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(7-Methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(7-Methoxybenzo[d][1,3]dioxol-5-yl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(7-Methoxybenzo[d][1,3]dioxol-5-yl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-4,5-methylenedioxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-4,5-methylenedioxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
41514-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
41514-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
871898-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
871898-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3577783
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3577783
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7309562
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7309562
Role
alias
Source
itcmdb_public
Preferred
No
Name
TWUVAPFWYKZLOT-NSCUHMNNSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
TWUVAPFWYKZLOT-NSCUHMNNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(7-METHOXY-2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENOIC ACID(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid3-(7-Methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid3-(7-Methoxybenzo[d][1,3]dioxol-5-yl)acrylic acid3-methoxy-4,5-methylenedioxycinnamic acid41514-66-3871898-08-7CHEMBL3577783SCHEMBL7309562TWUVAPFWYKZLOT-NSCUHMNNSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024689
Tcmid
41611
Sym Map
SMIT19971
Pub Chem
14801479
Tcmbank
TCMBANKIN012022
Itcmdb Generated
ITX-INGREDIENT-AC3DE2949809
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H10O5/c1-14-8-4-7(2-3-10(12)13)5-9-11(8)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)/b3-2+
Mol Wt
222.196
Smiles
COC1=CC(=CC2=C1OCO2)C=CC(=O)O
Mol Log P
1.5217
Version
v2
In Ch Ikey
TWUVAPFWYKZLOT-NSCUHMNNSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.785
Num Hacceptors
4
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)/C=C/C(=O)O
Canonical Smiles
COC1=CC(=CC2=C1OCO2)C=CC(=O)O
Herb Alias Names
41514-66-3871898-08-73-(7-Methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid3-methoxy-4,5-methylenedioxycinnamic acid3-(7-Methoxybenzo[d][1,3]dioxol-5-yl)acrylic acidSCHEMBL7309562(2E)-3-(7-METHOXY-2H-1,3-BENZODIOXOL-5-YL)PROP-2-ENOIC ACIDCHEMBL3577783TWUVAPFWYKZLOT-NSCUHMNNSA-N
Molecular Formula
C11H10O5
Molecular Formula
C11H10O5
Num Rotatable Bonds
3