Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3070
- Core Entity Id
- 6601
- Source Entity Count
- 1
- Preferred Name
- 3-(2-furyl)-2-methyl-acrolein
- Name En
- Pubchem Id
- 6210220
- Smiles Canonical
- CC(=CC1=CC=CO1)C=O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- ZNBXZUKDRRRQJK-FNORWQNLSA-N
- Inchi
- InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
- Isomeric Smiles
- C/C(=C\C1=CC=CO1)/C=O
- Cas Id
- 874-66-8
- Ob Score
- 58.7610
- Mol Logp
- 1.8818
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(2-Furyl)-2-Methyl-Acrolein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(2-Furyl)-2-Methyl-Acrolein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(2-furyl)-2-methyl-acrolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(2-furyl)-2-methyl-acrolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(2-furyl)-2-methyl-acrolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2-furyl)-2-methyl-acrolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-3-(2-furyl)-2-methyl-acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-furyl)-2-methyl-prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-furan-2-yl-2-methyl-prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
108576-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
108576-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furfurylidenepropionaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furfurylidenepropionaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-(2-furyl)acrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-(2-furyl)acrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-(2-furyl)propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-(2-furyl)propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-furylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-furylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-furyl)-2-methylprop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
3-furan-2-yl-2-methyl-prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
874-66-8
Role
alias
Source
HERB_v2
Preferred
No
Name
874-66-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furfurylidene-2-propanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Furfurylidene-2-propanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furfurylidine-2-propanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Furfurylidine-2-propanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methyl-2-furanacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methyl-2-furanacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methylfurylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylfurylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(2-furyl)-2-methyl-acrolein(E)-3-(2-furyl)-2-methyl-prop-2-enal(E)-3-furan-2-yl-2-methyl-prop-2-enal108576-21-22-Furfurylidenepropionaldehyde2-Methyl-3-(2-furyl)acrolein2-Methyl-3-(2-furyl)propenal2-Methyl-3-furylacrolein3-(2-furyl)-2-methylprop-2-enal3-furan-2-yl-2-methyl-prop-2-enal874-66-8Furfurylidene-2-propanalFurfurylidine-2-propanalalpha-Methyl-2-furanacroleinalpha-Methylfurylacrolein
Cross References
Trusted external identifiers retained for this final record.
Cas
874-66-8
Herb
HBIN007039
Tcmsp
MOL012353
Sym Map
SMIT13116
Pub Chem
6210220
Tcmbank
TCMBANKIN021377
Etcm Ingredient
3-(2-furyl)-2-methyl-acrolein
Itcmdb Generated
ITX-INGREDIENT-3BF1025B73B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
Mol Wt
136.15
Cas Id
874-66-8
Mol Log P
1.8818
Version
v1,v2
In Ch Ikey
ZNBXZUKDRRRQJK-FNORWQNLSA-N
Ob Score
58.76158.76111158.76111121
Suppress
0
Num Hdonors
0
Drug Likeness
0.459
Num Hacceptors
2
Isomeric Smiles
C/C(=C\C1=CC=CO1)/C=O
Molecule Weight
136.16
Canonical Smiles
CC(=CC1=CC=CO1)C=O
Herb Alias Names
2-Methyl-3-(2-furyl)propenal874-66-82-Methyl-3-(2-furyl)acroleinalpha-Methyl-2-furanacroleinalpha-MethylfurylacroleinFurfurylidene-2-propanalFurfurylidine-2-propanal2-Methyl-3-furylacrolein108576-21-22-Furfurylidenepropionaldehyde
Molecular Weight
136.050
Molecular Weight
136.15
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.434
Quantitative Estimate Of Drug Likeness（Qed）
0.459