Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14594
- Core Entity Id
- 19386
- Source Entity Count
- 1
- Preferred Name
- Cis-1,3-dimethylcyclohexane
- Name En
- Pubchem Id
- 252361
- Smiles Canonical
- CC1CCCC(C1)C
- Molecular Formula
- C8H16
- Molecular Weight
- 112.2160
- Inchikey
- SGVUHPSBDNVHKL-OCAPTIKFSA-N
- Inchi
- InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+
- Isomeric Smiles
- C[C@@H]1CCC[C@@H](C1)C
- Cas Id
- 638-04-0
- Ob Score
- 55.1899
- Mol Logp
- 2.8326
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-1,3-Dimethylcyclohexane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-1,3-Dimethylcyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-1,3-dimethylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-1,3-dimethylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-1,3-Dimethylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3S)-1,3-dimethylcyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3S)-1,3-dimethylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S)-1,3-dimethylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethylcyclohexane, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethylcyclohexane, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,cis-3-Dimethylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,cis-3-Dimethylcyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
1,cis-3-Dimethylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
118362_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
638-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
638-04-0
Role
alias
Source
TCMBank
Preferred
No
Name
638-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9SGO12QV70
Role
alias
Source
itcmdb_public
Preferred
No
Name
9SGO12QV70
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, (1R,3S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, (1R,3S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 74159
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-74159
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC74159
Role
alias
Source
TCMBank
Preferred
No
Name
cyclohexane, 1,3-dimethyl-, (1R,3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dimethylcyclohexane (Trans)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3-DIMETHYLCYCLOHEXANE (TRANS)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dimethylcyclohexane (trans)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-trans-1,3-Dimethylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R)-1,3-dimethylcyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethylcyclohexane, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,trans-3-Dimethylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2207-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, 1,3-dimethyl-, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D42IS7P1KA
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-74161
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclohexane, 1,3-dimethyl-, (1R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1,3-Dimethylcyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Hexahydro-m-xylene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3S)-1,3-dimethylcyclohexane1,3-Dimethylcyclohexane, cis-1,cis-3-Dimethylcyclohexane118362_ALDRICH638-04-09SGO12QV70Cyclohexane, 1,3-dimethyl-, (1R,3S)-rel-Cyclohexane, 1,3-dimethyl-, cis-InChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8NSC 74159NSC-74159NSC74159cyclohexane, 1,3-dimethyl-, (1R,3S)-1,3-Dimethylcyclohexane (Trans)(+/-)-trans-1,3-Dimethylcyclohexane(1R,3R)-1,3-dimethylcyclohexane1,3-Dimethylcyclohexane, trans-1,trans-3-Dimethylcyclohexane2207-03-6Cyclohexane, 1,3-dimethyl-, trans-D42IS7P1KAInChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8-/m1/sNSC-74161cyclohexane, 1,3-dimethyl-, (1R,3R)-trans-1,3-Dimethylcyclohexanetrans-Hexahydro-m-xylene
Cross References
Trusted external identifiers retained for this final record.
Cas
638-04-0591-21-9
Herb
HBIN020741HBIN001213
Tcmsp
MOL012304MOL010667
Sym Map
SMIT13075SMIT11676
Pub Chem
25236116629
Tcmbank
TCMBANKIN011082TCMBANKIN004751
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+
Mol Wt
112.216
Cas Id
638-04-0
Smiles
CC1CCCC(C1)C
Mol Log P
2.832600000000001
Version
v1,v2
In Ch Ikey
SGVUHPSBDNVHKL-OCAPTIKFSA-N
Ob Score
55.1899499255.1899555.19
Suppress
0
Num Hdonors
0
Drug Likeness
0.452
Num Hacceptors
0
Isomeric Smiles
C[C@@H]1CCC[C@@H](C1)C
Molecule Weight
112.24
Canonical Smiles
CC1CCCC(C1)C
Herb Alias Names
638-04-0(1R,3S)-1,3-dimethylcyclohexaneCyclohexane, 1,3-dimethyl-, cis-1,3-Dimethylcyclohexane, cis-NSC 741591,cis-3-Dimethylcyclohexane9SGO12QV70NSC-74159Cyclohexane, 1,3-dimethyl-, (1R,3S)-rel-
Molecular Weight
112.21
Molecular Formula
C8H16
Molecular Formula
C8H16
Num Rotatable Bonds
0