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Herb: 2Ingredient: 1Target: 13Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 730
- Core Entity Id
- 4004
- Source Entity Count
- 1
- Preferred Name
- 2-(4-cyclohexylphenoxy)ethanol
- Name En
- Pubchem Id
- 160168
- Smiles Canonical
- C1CCC(CC1)C2=CC=C(C=C2)OCCO
- Molecular Formula
- C14H20O2
- Molecular Weight
- 220.3120
- Inchikey
- CPWZXPYBVCANNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2
- Isomeric Smiles
- C1CCC(CC1)C2=CC=C(C=C2)OCCO
- Cas Id
- 28761-54-8
- Ob Score
- 42.0775
- Mol Logp
- 3.1054
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8440
- Polar Surface Area
- 29.4600
- Molecular Volume
- 196.1900
- Alogp
- 3.4650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(4-Cyclohexylphenoxy)Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(4-cyclohexylphenoxy)ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-cyclohexylphenoxy)ethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-cyclohexylphenoxy)ethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-cyclohexylphenoxy)ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1020-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1020-00-4
Role
alias
Source
TCMBank
Preferred
No
Name
1020-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Cyclohexylphenoxy)-1-ethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Cyclohexylphenoxy)-1-ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Cyclohexylphenoxy)ethanol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Cyclohexylphenoxy)ethanol #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-cyclohexylphenoxy)ethan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-cyclohexylphenoxy)ethan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(p-Cyclohexyl-phenoxy)ethanol
Role
alias
Source
TCMBank
Preferred
No
Name
28761-54-8
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20906979
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20906979
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanol, 2-(4-cyclohexylphenoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2-(4-cyclohexylphenoxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanol, 2-(4-cyclohexylphenoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanol, 2-(p-cyclohexylphenoxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanol, 2-(p-cyclohexylphenoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2-(p-cyclohexylphenoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC68829
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC68829
Role
alias
Source
TCMBank
Preferred
No
Name
NSC68829
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poly(oxy-1,2-ethanediyl), alpha-(1,1'-biphenyl)-4-omega-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Poly(oxy-1,2-ethanediyl), alpha-(1,1'-biphenyl)-4-yl-omega-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4333330
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4333330
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-(1,1'-Biphenyl)-4-omega-hydroxypoly(oxy-1,2-ethanediyl)
Role
alias
Source
TCMBank
Preferred
No
Name
p-Phenylphenoxy polyethylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
para-Phenylphenoxypolyethylene glycol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Rho-Cyclohexyl-Phenoxy)Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(rho-Cyclohexyl-phenoxy)ethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1020-00-42-(4-Cyclohexylphenoxy)-1-ethanol2-(4-Cyclohexylphenoxy)ethanol #2-(4-cyclohexylphenoxy)ethan-1-ol2-(p-Cyclohexyl-phenoxy)ethanol28761-54-8DTXSID20906979Ethanol, 2-(4-cyclohexylphenoxy)-Ethanol, 2-(p-cyclohexylphenoxy)-NSC68829Poly(oxy-1,2-ethanediyl), alpha-(1,1'-biphenyl)-4-omega-hydroxy-Poly(oxy-1,2-ethanediyl), alpha-(1,1'-biphenyl)-4-yl-omega-hydroxy-SCHEMBL4333330alpha-(1,1'-Biphenyl)-4-omega-hydroxypoly(oxy-1,2-ethanediyl)p-Phenylphenoxy polyethylene glycolpara-Phenylphenoxypolyethylene glycol2-(Rho-Cyclohexyl-Phenoxy)Ethanol五味子(北五味子)WU WEI ZIChinese MagnoIiavine
Cross References
Trusted external identifiers retained for this final record.
Cas
28761-54-8
Herb
HBIN004302HBIN006289
Npass
NPC48875
Tcmid
4498
Tcmsp
MOL011448
Sym Map
SMIT12345
Pub Chem
160168
Tcmbank
TCMBANKIN002457TCMBANKIN011945TCMBANKIN058609
Etcm Ingredient
2-(4-cyclohexylphenoxy)ethanol
Itcmdb Generated
ITX-INGREDIENT-1614A7829DF9ITX-INGREDIENT-934EB303DC6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.875
Jx
1.91176
Jy
1.95931
Bic
0.66521
Cic
1.125
Phi
4.37138
Sic
0.71875
Log D
3.465
Sc 0
16
Sc 1
17
Sc 2
21
Type
Other ingredients
Alog P
3.465
Chi 0
11.2173
Chi 1
7.89817
Chi 2
6.32112
In Ch I
InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2
Mol Wt
220.312
Pmi X
35.953
Cas Id
28761-54-8
Energy
13.73
Sc 3 C
3
Sc 3 P
26
Smiles
C1CCC(CC1)C2=CC=C(C=C2)OCCO
Zagreb
76
Chi 3 C
0.53745
Chi 3 P
5.17383
Chi V 0
9.69195
Chi V 1
6.23556
Chi V 2
4.47603
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
3.76923
Mol Log P
3.105400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.005
Chi 3 Ch
0
Dipole X
-2.99445
Dipole Y
0.03355
Dipole Z
0.02562
Iac Mean
1.23266
In Ch Ikey
CPWZXPYBVCANNT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.0775069142.07750742.078
Suppress
0
Tcm Name
五味子(北五味子)
Admet Bbb
0.446
Chi V 3 C
0.3086
Chi V 3 P
3.31669
Es Sum D O
0
Es Sum T N
0
E Adj Equ
172.829
E Adj Mag
226.477
Hba Count
1
Hbd Count
1
Iac Total
44.3758
Jurs Rasa
0.82477
Jurs Rncg
0.32151
Jurs Rncs
17.431
Jurs Rpcg
0.34971
Jurs Rpcs
7.6019
Jurs Rpsa
0.17522
Jurs Sasa
409.683
Jurs Tasa
337.895
Jurs Tpsa
71.7879
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.6354
Shadow Xz
45.0933
Shadow Yz
20.9568
Shadow Nu
3.32555
Tcm Name2
WU WEI ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1834.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.99474
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
8.661
Es Sum Ss O
5.347
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6203
Kappa 2 Am
6.01895
Kappa 3 Am
3.31649
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.365
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.296
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
-275.395
Jurs Dpsa 3
44.7737
Jurs Fnsa 1
0.8361
Jurs Fnsa 2
-1.02437
Jurs Fnsa 3
-0.09767
Jurs Fpsa 1
0.16389
Jurs Fpsa 2
0.03583
Jurs Fpsa 3
0.01162
Jurs Pnsa 1
342.539
Jurs Pnsa 2
-419.664
Jurs Pnsa 3
-40.0116
Jurs Ppsa 1
67.1443
Jurs Ppsa 3
4.76212
Jurs Wnsa 1
140.332
Jurs Wnsa 2
-171.929
Jurs Wnsa 3
-16.3921
Jurs Wpsa 1
27.5079
Jurs Wpsa 3
1.95096
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.245
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.75
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.465
Admet Ext Ppb
3.90834
Drug Likeness
0.844
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.11354
Shadow Xyfrac
0.66478
Shadow Xzfrac
0.7061
Shadow Yzfrac
0.70588
Strain Energy
14.78
Es Count Ss Ch2
7
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
220.146
Molecular Sasa
443.131
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5732
Shadow Ylength
6.77488
Shadow Zlength
4.38217
Admet Bbb Level
1
Isomeric Smiles
C1CCC(CC1)C2=CC=C(C=C2)OCCO
Molecular Savol
382.703
Molecule Weight
220.34
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83541
Admet Solubility
-3.472
Canonical Smiles
C1CCC(CC1)C2=CC=C(C=C2)OCCO
Herb Alias Names
1020-00-4Ethanol, 2-(p-cyclohexylphenoxy)-Ethanol, 2-(4-cyclohexylphenoxy)-2-(4-cyclohexylphenoxy)ethan-1-olSCHEMBL4333330DTXSID209069792-(4-Cyclohexylphenoxy)ethanol #NSC688292-(4-Cyclohexylphenoxy)-1-ethanol
Minimized Energy
-1.05
Molecular Weight
220.150
Molecular Volume
196.19
Molecular Weight
220.31 g/mol
Num Macro Chains
0
Molecular Formula
C14H20O2
Molecular Formula
C14H20O2
Molecular Formula
C14H20O2
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.952
Admet Ext Hepatotoxic
-2.9196
Admet Unknown Alog P98
0
Molecular Surface Area
237.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
8.20841
Fda Maximum Daily Dose (Fdamdd)
0.061
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.32584
Admet Ext Ppb Applicability#Mdpvalue
0.999951
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
9.65724
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.279065
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.177047
Quantitative Estimate Of Drug Likeness（Qed）
0.844