Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6898
- Core Entity Id
- 10847
- Source Entity Count
- 1
- Preferred Name
- (5 e)-2,6-dimethyl-5,7-octadiene-2,3-diol
- Name En
- Pubchem Id
- 89802642
- Smiles Canonical
- CC(=CCC(C(C)(C)O)O)C=C
- Molecular Formula
- C10H18O2
- Molecular Weight
- 170.2520
- Inchikey
- BTHAWHOTHGQIKC-SOFGYWHQSA-N
- Inchi
- InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+
- Isomeric Smiles
- C/C(=C\CC(C(C)(C)O)O)/C=C
- Cas Id
- Ob Score
- Mol Logp
- 1.6406
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5 e)-2,6-dimethyl-5,7-octadiene-2,3-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5 e)-2,6-dimethyl-5,7-octadiene-2,3-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5 e)-2,6-dimethyl-5,7-octadiene-2,3-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5E)-2,6-DIMETHYLOCTA-5,7-DIENE-2,3-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-2,6-DIMETHYLOCTA-5,7-DIENE-2,3-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-2,6-dimethyl-5,7-octadien-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-2,6-dimethyl-5,7-octadien-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5e)-2,6-dimethyl-5,7-octadiene-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5e)-2,6-dimethyl-5,7-octadiene-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BTHAWHOTHGQIKC-SOFGYWHQSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
BTHAWHOTHGQIKC-SOFGYWHQSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:180209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180209
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15254999
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15254999
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5E)-2,6-DIMETHYLOCTA-5,7-DIENE-2,3-DIOL(5E)-2,6-dimethyl-5,7-octadien-2,3-diol(5e)-2,6-dimethyl-5,7-octadiene-2,3-diol(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diolBTHAWHOTHGQIKC-SOFGYWHQSA-NCHEBI:180209SCHEMBL15254999
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011519
Tcmid
6379
Pub Chem
89802642
Tcmbank
TCMBANKIN029255
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+
Mol Wt
170.252
Smiles
CC(=CCC(C(C)(C)O)O)C=C
Mol Log P
1.6406
In Ch Ikey
BTHAWHOTHGQIKC-SOFGYWHQSA-N
Num Hdonors
2
Drug Likeness
0.63
Num Hacceptors
2
Isomeric Smiles
C/C(=C\CC(C(C)(C)O)O)/C=C
Canonical Smiles
CC(=CCC(C(C)(C)O)O)C=C
Herb Alias Names
(S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diolSCHEMBL15254999BTHAWHOTHGQIKC-SOFGYWHQSA-NCHEBI:180209(5E)-2,6-dimethyl-5,7-octadien-2,3-diol(5e)-2,6-dimethyl-5,7-octadiene-2,3-diol(5E)-2,6-DIMETHYLOCTA-5,7-DIENE-2,3-DIOL
Molecular Weight
170.25 g/mol
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Num Rotatable Bonds
4