Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1898
- Core Entity Id
- 5297
- Source Entity Count
- 1
- Preferred Name
- 2-heptenol
- Name En
- Pubchem Id
- 5318017
- Smiles Canonical
- CCCCC=CCO
- Molecular Formula
- C7H14O
- Molecular Weight
- 114.1880
- Inchikey
- ASFYPVGAALGVNR-AATRIKPKSA-N
- Inchi
- InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+
- Isomeric Smiles
- CCCC/C=C/CO
- Cas Id
- 22104-77-4
- Ob Score
- 26.4560
- Mol Logp
- 1.7251
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-HEPTENOL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Heptenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-heptenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-heptenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-Hepten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Hepten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hept-2-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Hept-2-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hepten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-1-ol, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-1-ol, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hepten-1-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hepten-1-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
22104-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
22104-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
33467-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
33467-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Hepten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Hepten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-heptenol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-heptenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-hepten-1-ol;2-HEPTENOL
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-2-Hepten-1-ol(E)-Hept-2-en-1-ol2-Hepten-1-ol2-Hepten-1-ol, (2E)-2-Hepten-1-ol, (E)-22104-77-433467-76-4trans-2-Hepten-1-oltrans-2-heptenol(E)-2-hepten-1-ol;2-HEPTENOL
Cross References
Trusted external identifiers retained for this final record.
Cas
22104-77-4
Herb
HBIN005669HBIN024631
Npass
NPC308696
Tcmid
34649
Tcmsp
MOL004654
Sym Map
SMIT06539
Pub Chem
5318017
Tcmbank
TCMBANKIN060826
Etcm Ingredient
2-HEPTENOL
Itcmdb Generated
ITX-INGREDIENT-4D1014BFF253
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+
Mol Wt
114.188
Cas Id
22104-77-4
Smiles
CCCCC=CCO
Mol Log P
1.7251
Version
v1,v2
In Ch Ikey
ASFYPVGAALGVNR-AATRIKPKSA-N
Ob Score
26.45626.45635442
Suppress
0
Num Hdonors
1
Drug Likeness
0.436
Num Hacceptors
1
Isomeric Smiles
CCCC/C=C/CO
Molecule Weight
114.21
Canonical Smiles
CCCCC=CCO
Herb Alias Names
trans-2-Hepten-1-ol33467-76-4(E)-Hept-2-en-1-ol2-Hepten-1-ol2-Hepten-1-ol, (E)-(E)-2-Hepten-1-ol2-Hepten-1-ol, (2E)-22104-77-4trans-2-heptenol
Molecular Weight
114.100
Molecular Weight
114.19 g/mol
Molecular Formula
C7H14O
Molecular Formula
C7H14O
Molecular Formula
C7H14O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.436