Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 3Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3412
- Core Entity Id
- 6979
- Source Entity Count
- 1
- Preferred Name
- 3,4-dimethyl-cyclohexanol
- Name En
- Pubchem Id
- 6994302
- Smiles Canonical
- CC1CCC(CC1C)O
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- ZBAXJUPCYVIBSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3
- Isomeric Smiles
- CC1CCC(CC1C)O
- Cas Id
- 5715-23-1
- Ob Score
- 43.5700
- 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
(1R,3R,4S)-3,4-Dimethylcyclohexan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R,4S)-3,4-Dimethylcyclohexan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3R,4S)-3,4-dimethylcyclohexan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,3R,4S)-3,4-dimethylcyclohexan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,3r,4s)-3,4-dimethylcyclohexan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3r,4s)-3,4-dimethylcyclohexan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dimethyl-cyclohexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethyl-cyclohexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dimethyl-cyclohexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dimethylcyclohexanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,3R,4S)-3,4-dimethyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethylcyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethylcyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethylcyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethylcyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5715-23-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5715-23-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 3,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 3,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-211-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-211-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXAHYDRO-O-4-XYLENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXAHYDRO-O-4-XYLENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00001506
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001506
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 62034
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 62034
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18611341
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18611341
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3R,4S)-3,4-Dimethylcyclohexan-1-Ol3,4-dimethylcyclohexanol(1R,3R,4S)-3,4-dimethyl-1-cyclohexanol3,4-Dimethylcyclohexan-1-ol5715-23-1Cyclohexanol, 3,4-dimethyl-EINECS 227-211-2HEXAHYDRO-O-4-XYLENOLMFCD00001506NSC 62034SCHEMBL18611341
Cross References
Trusted external identifiers retained for this final record.
Cas
5715-23-1
Herb
HBIN003101HBIN007450
Npass
NPC319351
Tcmid
25085
Tcmsp
MOL008656
Sym Map
SMIT09899
Tcm Id
8278
Pub Chem
699430297960
Tcmbank
TCMBANKIN008589TCMBANKIN012231
Etcm Ingredient
(1R,3R,4S)-3,4-dimethylcyclohexan-1-ol3,4-dimethylcyclohexanol
Itcmdb Generated
ITX-INGREDIENT-5315FC543805ITX-INGREDIENT-E5FB28B1481C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3/t6-,7+,8+/m0/s1
Mol Wt
128.215
Cas Id
5715-23-1
Smiles
CC1CCC(CC1C)O
Mol Log P
1.8034
Version
v1,v2
In Ch Ikey
ZBAXJUPCYVIBSP-UHFFFAOYSA-NZBAXJUPCYVIBSP-XLPZGREQSA-N
Ob Score
43.5743.570244843.570245
Suppress
0
Num Hdonors
1
Drug Likeness
0.527
Num Hacceptors
1
Isomeric Smiles
CC1CCC(CC1C)OC[C@H]1CC[C@H](C[C@H]1C)O
Molecule Weight
128.24
Canonical Smiles
CC1CCC(CC1C)O
Herb Alias Names
SCHEMBL18611341
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)
0.103
Quantitative Estimate Of Drug Likeness（Qed）
0.527