Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2366
- Core Entity Id
- 5817
- Source Entity Count
- 1
- Preferred Name
- Octenal
- Name En
- Pubchem Id
- 16900
- Smiles Canonical
- CCCCCC=CC=O
- Molecular Formula
- C8H14O
- Molecular Weight
- 126.1990
- Inchikey
- LVBXEMGDVWVTGY-VOTSOKGWSA-N
- Inchi
- InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
- Isomeric Smiles
- CCCCC/C=C/C=O
- Cas Id
- Ob Score
- 19.4138
- Mol Logp
- 2.3218
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Octenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Octenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-octenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-octenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-octenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-Octen-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Octen-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Octenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Octenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Oct-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Oct-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-OCTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-OCTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Octenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Octenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2363-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2363-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2548-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2548-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Octen-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Octen-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Octenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Octenal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Octenal(E)-2-Octen-1-al(E)-2-Octenal(E)-Oct-2-enal2-Octenal, (2E)-2-Octenal, (E)-2363-89-52548-87-0trans-2-Octen-1-altrans-2-Octenal
Cross References
Trusted external identifiers retained for this final record.
Cas
25447-69-22548-87-0
Herb
HBIN006224HBIN037803
Npass
NPC282024NPC33761
Tcmid
15970332243584840104
Tcmsp
MOL001417
Sym Map
SMIT03847SMIT16971SMIT20699
Tcm Id
437
Pub Chem
1690052833246427080
Tcmbank
TCMBANKIN001285TCMBANKIN060872
Itcmdb Generated
ITX-INGREDIENT-3C75FF319F90
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
Mol Wt
126.199
Smiles
CCCCCC=CC=O
Mol Log P
2.321800000000001
Version
v1,v2v2
In Ch Ikey
LVBXEMGDVWVTGY-VOTSOKGWSA-N
Ob Score
19.4137753619.414
Suppress
0
Num Hdonors
0
Drug Likeness
0.314
Num Hacceptors
1
Isomeric Smiles
CCCCC/C=C/C=O
Molecule Weight
126.22
Canonical Smiles
CCCCCC=CC=O
Herb Alias Names
trans-2-Octenal(E)-2-Octenal(E)-Oct-2-enal2548-87-0trans-2-Octen-1-al(E)-2-Octen-1-al2-Octenal, (E)-2363-89-52-Octenal, (2E)-
Molecular Weight
126.2 g/mol
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Num Rotatable Bonds
5