Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15831
- Core Entity Id
- 20766
- Source Entity Count
- 1
- Preferred Name
- Cyclohexanol
- Name En
- Pubchem Id
- 7966
- Smiles Canonical
- C1CCC(CC1)O
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- HPXRVTGHNJAIIH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
- Isomeric Smiles
- C1CCC(CC1)O
- Cas Id
- 108-93-0
- Ob Score
- Mol Logp
- 1.3114
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- 20.2300
- Molecular Volume
- 93.9800
- Alogp
- 1.5000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclohexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclohexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclohexanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cyclohexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
108-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Adronal
Role
alias
Source
HERB_v2
Preferred
No
Name
Adronal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexahydrophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexahydrophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydralin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydralin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxycyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxycyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Cyclohexanol108-93-0AdronalCyclohexyl alcoholHexahydrophenolHexalinHydralinHydrophenolHydroxycyclohexane
Cross References
Trusted external identifiers retained for this final record.
Cas
108-93-0
Herb
HBIN022236
Npass
NPC325345
Tcmid
29415
Tcm Id
4806
Pub Chem
7966
Tcmbank
TCMBANKIN048526
Etcm Ingredient
Cyclohexanol
Itcmdb Generated
ITX-INGREDIENT-59CF6B12B393
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.84237
Jx
2.08803
Jy
2.13429
Bic
0.65626
Cic
0.96498
Phi
1.6872
Sic
0.65626
Log D
1.5
Sc 0
7
Sc 1
7
Sc 2
8
Alog P
1.5
Chi 0
5.11288
Chi 1
3.39384
Chi 2
2.74318
In Ch I
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
Mol Wt
100.161
Pmi X
13.5212
Cas Id
108-93-0
Energy
0.12
Sc 3 C
1
Sc 3 P
8
Smiles
C1CCC(CC1)O
Zagreb
30
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
1.89384
Chi V 0
4.56009
Chi V 1
3.07469
Chi V 2
2.29183
C Count
6
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.5
Mol Log P
1.3114
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
29.274
Chi 3 Ch
0
Dipole X
-0.09802
Dipole Y
4e-05
Dipole Z
-0.18797
Iac Mean
1.16743
In Ch Ikey
HPXRVTGHNJAIIH-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.02
Chi V 3 C
0.12909
Chi V 3 P
1.57469
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
22.1813
Jurs Rasa
0.79388
Jurs Rncg
0.65309
Jurs Rncs
32.1893
Jurs Rpcg
1
Jurs Rpcs
13.5255
Jurs Rpsa
0.20611
Jurs Sasa
239.127
Jurs Tasa
189.84
Jurs Tpsa
49.2872
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
29.9739
Shadow Xz
21.7165
Shadow Yz
18.5669
Shadow Nu
1.84658
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/cyclohexanol.mol2
Chi V 3 Ch
0
Dipole Mag
0.21198
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
8.909
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.10367
Kappa 2 Am
2.3141
Kappa 3 Am
1.47506
Num Hdonors
1
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.076
Jurs Dpsa 3
27.6412
Jurs Fnsa 1
0.94343
Jurs Fnsa 2
-0.56769
Jurs Fnsa 3
-0.11254
Jurs Fpsa 1
0.05656
Jurs Fpsa 2
0.00306
Jurs Fpsa 3
0.00306
Jurs Pnsa 1
225.601
Jurs Pnsa 2
-135.75
Jurs Pnsa 3
-26.9091
Jurs Ppsa 1
13.5255
Jurs Ppsa 3
0.73205
Jurs Wnsa 1
53.9473
Jurs Wnsa 2
-32.4614
Jurs Wnsa 3
-6.43469
Jurs Wpsa 1
3.2343
Jurs Wpsa 3
0.17505
Num Pi Bonds
0
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.888
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.035
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.5
Admet Ext Ppb
-1.99126
Drug Likeness
0.486
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
0
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
7
Rad Of Gyration
1.04396
Shadow Xyfrac
0.67719
Shadow Xzfrac
0.71804
Shadow Yzfrac
0.7746
Strain Energy
0.5
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
100.089
Molecular Sasa
278.263
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.47315
Shadow Ylength
5.9228
Shadow Zlength
4.04701
Admet Bbb Level
2
Isomeric Smiles
C1CCC(CC1)O
Molecular Savol
238.607
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36087
Admet Solubility
-1.232
Canonical Smiles
C1CCC(CC1)O
Herb Alias Names
108-93-0Cyclohexyl alcohol1-CyclohexanolHexahydrophenolHydrophenolHydroxycyclohexaneHexalinAdronalHydralin
Minimized Energy
-0.38
Molecular Weight
100.090
Molecular Volume
93.98
Molecular Weight
100.16
Num Macro Chains
0
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.126
Admet Ext Hepatotoxic
-6.65139
Admet Unknown Alog P98
0
Molecular Surface Area
115.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
7.47905
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3079
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
5.70261
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.073184
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.486