Relationship Network
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1275
- Core Entity Id
- 4611
- Source Entity Count
- 1
- Preferred Name
- 2,6-dimethyl-cyclohexanol
- Name En
- Pubchem Id
- 21428
- Smiles Canonical
- CC1CCCC(C1O)C
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- MOISVRZIQDQVPF-RNFRBKRXSA-N
- Inchi
- InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3
- Isomeric Smiles
- CC1CCCC(C1O)C
- Cas Id
- 5337-72-4
- Ob Score
- 76.2830
- Mol Logp
- 1.8034
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,6R)-2,6-Dimethylcyclohexan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6-Dimethyl-Cyclohexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,6R)-2,6-Dimethylcyclohexan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,6R)-2,6-dimethylcyclohexan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,6R)-2,6-dimethylcyclohexan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,6r)-2,6-dimethylcyclohexan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,6r)-2,6-dimethylcyclohexan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-Dimethyl-Cyclohexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethyl-cyclohexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethyl-cyclohexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dimethyl-cyclohexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,6R)-2,6-dimethyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-DIMETHYLCYCLOHEXANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-DIMETHYLCYCLOHEXANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethylcyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethylcyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethylcyclohexanol,c&t
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethylcyclohexanol,c&t
Role
alias
Source
itcmdb_public
Preferred
No
Name
5337-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5337-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 2,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 2,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70871123
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70871123
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 226-264-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 226-264-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001502
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001502
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 821
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 821
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19259395
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19259395
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01587613
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,alpha,alpha-2,6-Dimethylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,alpha,alpha-2,6-Dimethylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,6R)-2,6-Dimethylcyclohexan-1-Ol(2R,6R)-2,6-dimethyl-1-cyclohexanol2,6-DIMETHYLCYCLOHEXANOL2,6-Dimethylcyclohexan-1-ol2,6-Dimethylcyclohexanol,c&t5337-72-4Cyclohexanol, 2,6-dimethyl-DTXSID70871123EINECS 226-264-9MFCD00001502NSC 821SCHEMBL19259395ZINC01587613alpha,alpha,alpha-2,6-Dimethylcyclohexanol
Cross References
Trusted external identifiers retained for this final record.
Cas
5337-72-4
Herb
HBIN004924HBIN006529
Npass
NPC143880
Tcmid
36548
Tcmsp
MOL004461MOL007467
Sym Map
SMIT06381SMIT08899
Pub Chem
214286992793
Tcmbank
TCMBANKIN027000TCMBANKIN036493
Etcm Ingredient
(2R,6R)-2,6-dimethylcyclohexan-1-ol
Itcmdb Generated
ITX-INGREDIENT-12F4E44D15DB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3/t6-,7-/m1/s1
Mol Wt
128.215
Cas Id
5337-72-4
Smiles
CC1CCCC(C1O)C
Mol Log P
1.8034
Version
v1,v2
In Ch Ikey
MOISVRZIQDQVPF-RNFRBKRXSA-NMOISVRZIQDQVPF-UHFFFAOYSA-N
Ob Score
76.28376.283392776.28339380.29580.2952768880.295277
Suppress
0
Num Hdonors
1
Drug Likeness
0.527
Num Hacceptors
1
Isomeric Smiles
CC1CCCC(C1O)CC[C@@H]1CCC[C@H](C1O)C
Molecule Weight
128.24
Canonical Smiles
CC1CCCC(C1O)C
Herb Alias Names
2,6-DIMETHYLCYCLOHEXANOL5337-72-42,6-Dimethylcyclohexan-1-olCyclohexanol, 2,6-dimethyl-2,6-Dimethylcyclohexanol,c&tEINECS 226-264-9DTXSID70871123NSC 821alpha,alpha,alpha-2,6-DimethylcyclohexanolMFCD00001502
Molecular Weight
128.120
Molecular Weight
128.21
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.527