Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33199
- Core Entity Id
- 40095
- Source Entity Count
- 1
- Preferred Name
- Sextone b
- Name En
- Pubchem Id
- 7962
- Smiles Canonical
- CC1CCCCC1
- Molecular Formula
- C7H14
- Molecular Weight
- 98.1890
- Inchikey
- UAEPNZWRGJTJPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
- Isomeric Smiles
- CC1CCCCC1
- Cas Id
- 108-87-2
- Ob Score
- 56.2000
- Mol Logp
- 2.5866
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4370
- Polar Surface Area
- 0.0000
- Molecular Volume
- 103.5800
- Alogp
- 2.9890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sextone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sextone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sextone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
108-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
108-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexylmethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexylmethane
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydrotoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexahydrotoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLCYCLOHEXANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLCYCLOHEXANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene hexahydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene hexahydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toluene, hexahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene, hexahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
108-87-2Cyclohexane, methyl-CyclohexylmethaneHexahydrotolueneHexahydroxytolueneMETHYLCYCLOHEXANEToluene hexahydrideToluene, hexahydro-山楂SHAN ZHAChinese Hawthorn
Cross References
Trusted external identifiers retained for this final record.
Cas
108-87-2
Herb
HBIN043855HBIN035159
Tcmid
1426325089
Tcmsp
MOL004919
Sym Map
SMIT06758SMIT16573SMIT18772
Tcm Id
2689
Pub Chem
7962
Tcmbank
TCMBANKIN056567TCMBANKIN060607
Itcmdb Generated
ITX-INGREDIENT-CC62C4C9D0AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.84237
Jx
2.12291
Jy
2.12291
Bic
0.65626
Cic
0.96498
Phi
1.72193
Sic
0.65626
Log D
2.989
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
2.989
Chi 0
5.11288
Chi 1
3.39384
Chi 2
2.74318
In Ch I
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
Mol Wt
98.18900000000001
Pmi X
13.5274
Cas Id
108-87-2
Energy
-0.47
Sc 3 C
1
Sc 3 P
8
Smiles
C1([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])[H]
Zagreb
30
Chi 3 C
0.28867
Chi 3 P
1.89384
Chi V 0
5.11288
Chi V 1
3.39384
Chi V 2
2.74318
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.5
Mol Log P
2.586600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
32.154
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.91829
In Ch Ikey
UAEPNZWRGJTJPN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.256.20047679
Suppress
0
Tcm Name
山楂
Admet Bbb
0.77
Chi V 3 C
0.28867
Chi V 3 P
1.89384
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
0
Hbd Count
0
Iac Total
19.2842
Jurs Rasa
1
Jurs Rncg
0.17031
Jurs Rncs
10.3659
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
243.217
Jurs Tasa
243.217
Jurs Tpsa
0
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
31.2642
Shadow Xz
22.9602
Shadow Yz
18.5932
Shadow Nu
1.91445
Tcm Name2
SHAN ZHA
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/5577.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.14285
Kappa 2 Am
2.34375
Kappa 3 Am
1.5
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.36
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.217
Jurs Dpsa 3
13.2175
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.36677
Jurs Fnsa 3
-0.05435
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
243.217
Jurs Pnsa 2
-89.2026
Jurs Pnsa 3
-13.2175
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
59.1544
Jurs Wnsa 2
-21.6956
Jurs Wnsa 3
-3.21472
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Hawthorn
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.437
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.035
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.988
Admet Ext Ppb
-0.419275
Drug Likeness
0.437
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
7
Rad Of Gyration
1.00661
Shadow Xyfrac
0.68034
Shadow Xzfrac
0.73015
Shadow Yzfrac
0.7746
Strain Energy
0.01
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
98.1096
Molecular Sasa
288.123
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.75893
Shadow Ylength
5.92267
Shadow Zlength
4.05281
Admet Bbb Level
0
Isomeric Smiles
CC1CCCCC1
Molecular Savol
245.387
Molecule Weight
98.21
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.27377
Admet Solubility
-3.17
Canonical Smiles
CC1CCCCC1
Herb Alias Names
METHYLCYCLOHEXANE108-87-2Cyclohexane, methyl-HexahydrotolueneCyclohexylmethaneToluene hexahydrideHexahydroxytolueneToluene, hexahydro-methyl cyclohexane
Minimized Energy
-0.48
Molecular Volume
103.58
Molecular Weight
98.1861
Num Macro Chains
0
Molecular Formula
C7H14
Molecular Formula
C7H14
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.202
Admet Ext Hepatotoxic
-4.53832
Admet Unknown Alog P98
0
Molecular Surface Area
123.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.38112
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8289
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.18523
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004248
Admet Ext Hepatotoxic Applicability#Mdpvalue
1