Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2180
- Core Entity Id
- 5611
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-5-propylfuran
- Name En
- Pubchem Id
- 5191689
- Smiles Canonical
- CCCC1=CC=C(O1)C
- Molecular Formula
- C8H12O
- Molecular Weight
- 124.1830
- Inchikey
- XPYQVFYTBQVKIS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12O/c1-3-4-8-6-5-7(2)9-8/h5-6H,3-4H2,1-2H3
- Isomeric Smiles
- CCCC1=CC=C(O1)C
- Cas Id
- Ob Score
- 44.7050
- Mol Logp
- 2.5405
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-5-Propylfuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-5-Propylfuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-5-propylfuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-5-propylfuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-5-propylfuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-5-propylfuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1456-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1456-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-propyl-furan
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006278933
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006278933
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10409328
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10409328
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 2-methyl-5-propyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2-methyl-5-propyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3723023
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3723023
Role
alias
Source
HERB_v2
Preferred
No
Name
XPYQVFYTBQVKIS-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XPYQVFYTBQVKIS-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1456-16-22-methyl-5-propyl-furanAKOS006278933DTXSID10409328Furan, 2-methyl-5-propyl-SCHEMBL3723023XPYQVFYTBQVKIS-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006003
Tcmsp
MOL013169
Sym Map
SMIT13859
Pub Chem
5191689
Tcmbank
TCMBANKIN034846
Etcm Ingredient
2-methyl-5-propylfuran
Itcmdb Generated
ITX-INGREDIENT-066549E2008D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H12O/c1-3-4-8-6-5-7(2)9-8/h5-6H,3-4H2,1-2H3
Mol Wt
124.183
Smiles
CCCC1=CC=C(O1)C
Mol Log P
2.540520000000001
Version
v1,v2
In Ch Ikey
XPYQVFYTBQVKIS-UHFFFAOYSA-N
Ob Score
44.70544.7054015444.705402
Suppress
0
Num Hdonors
0
Drug Likeness
0.59
Num Hacceptors
1
Isomeric Smiles
CCCC1=CC=C(O1)C
Molecule Weight
124.2
Canonical Smiles
CCCC1=CC=C(O1)C
Herb Alias Names
1456-16-2Furan, 2-methyl-5-propyl-SCHEMBL3723023DTXSID10409328XPYQVFYTBQVKIS-UHFFFAOYSA-NAKOS006278933
Molecular Weight
124.090
Molecular Weight
124.18 g/mol
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Molecular Formula
C8H12O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.590