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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 243
- Core Entity Id
- 2418
- Source Entity Count
- 1
- Preferred Name
- 2-(2-phenyl cyclohexyloxy)ethanol
- Name En
- Pubchem Id
- 347560
- Smiles Canonical
- C1CCC(C(C1)C2=CC=CC=C2)OCCO
- Molecular Formula
- C14H20O2
- Molecular Weight
- 220.3120
- Inchikey
- QZOQCWFGFMUAMB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2
- Isomeric Smiles
- C1CCC(C(C1)C2=CC=CC=C2)OCCO
- Cas Id
- Ob Score
- Mol Logp
- 2.7217
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8450
- Polar Surface Area
- 29.4600
- Molecular Volume
- 191.3900
- Alogp
- 2.7200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(2-Phenyl Cyclohexyloxy)Ethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2-Phenyl cyclohexyloxy) ethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2-phenyl cyclohexyloxy)ethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(2-phenyl cyclohexyloxy)ethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-[(2-Phenylcyclohexyl)oxy]ethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2-Phenylcyclohexyl)oxy]ethanol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
54852-67-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
54852-67-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-313232
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-313232
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20324295
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20324295
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2-[(2-phenylcyclohexyl)oxy]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanol, 2-[(2-phenylcyclohexyl)oxy]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC406325
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC406325
Role
alias
Source
itcmdb_public
Preferred
No
Name
QZOQCWFGFMUAMB-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
QZOQCWFGFMUAMB-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-Phenyl cyclohexyloxy) ethenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(2-phenyl cyclohexyloxy)ethenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-Phenyl cyclohexyloxy) ethanol五味子WU WEI ZIChinese Magnoliavine2-[(2-Phenylcyclohexyl)oxy]ethanol2-[(2-Phenylcyclohexyl)oxy]ethanol #54852-67-4DB-313232DTXSID20324295Ethanol, 2-[(2-phenylcyclohexyl)oxy]-NSC406325QZOQCWFGFMUAMB-UHFFFAOYSA-N2-(2-Phenyl cyclohexyloxy) ethenol2-(2-phenyl cyclohexyloxy)ethenol五味子(北五味子)Chinese MagnoIiavine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003752HBIN003753
Tcmid
170892606731784
Sym Map
SMIT19022SMIT20579
Pub Chem
347560
Tcmbank
TCMBANKIN005295TCMBANKIN021305TCMBANKIN058608
Etcm Ingredient
2-(2-Phenyl cyclohexyloxy) ethenol
Itcmdb Generated
ITX-INGREDIENT-0BA8DADD60A4ITX-INGREDIENT-C5B3292A044FITX-INGREDIENT-9AE4E1BD7E7CITX-INGREDIENT-D7C1AEAC7D85
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98345
Jx
2.00125
Jy
2.05462
Bic
0.6903
Cic
1.01654
Phi
4.37138
Sic
0.74586
Log D
2.72
Sc 0
16
Sc 1
17
Sc 2
21
Type
Other ingredients
Alog P
2.72
Chi 0
11.2173
Chi 1
7.91501
Chi 2
6.2487
In Ch I
InChI=1S/C14H20O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2
Mol Wt
220.312
Pmi X
124.482
Energy
13.26
Sc 3 C
3
Sc 3 P
27
Smiles
C1CCC(C(C1)C2=CC=CC=C2)OCCOc1([H])c([H])c([H])c([C@@]2([H])[C@]([H])(OC([H])([H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]
Zagreb
76
Chi 3 C
0.46941
Chi 3 P
5.15166
Chi V 0
9.63955
Chi V 1
6.18979
Chi V 2
4.43448
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
3.49519
Mol Log P
2.721700000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
64.884
Chi 3 Ch
0
Dipole X
-1.34764
Dipole Y
1.14297
Dipole Z
0.05933
Iac Mean
1.23266
In Ch Ikey
QZOQCWFGFMUAMB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
五味子
Admet Bbb
0.216
Chi V 3 C
0.3103
Chi V 3 P
3.35349
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
0.85082
Jurs Rncg
0.30581
Jurs Rncs
16.5147
Jurs Rpcg
0.33194
Jurs Rpcs
7.13547
Jurs Rpsa
0.14917
Jurs Sasa
403.666
Jurs Tasa
343.45
Jurs Tpsa
60.2161
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.9789
Shadow Xz
36.5815
Shadow Yz
30.0947
Shadow Nu
2.6644
Tcm Name2
WU WEI ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/17103.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.76805
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
8.828
Es Sum Ss O
5.749
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6203
Kappa 2 Am
6.01895
Kappa 3 Am
3.06759
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
10.603
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.379
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
-254.886
Jurs Dpsa 3
42.4449
Jurs Fnsa 1
0.81571
Jurs Fnsa 2
-1.05072
Jurs Fnsa 3
-0.09411
Jurs Fpsa 1
0.18428
Jurs Fpsa 2
0.03895
Jurs Fpsa 3
0.01104
Jurs Pnsa 1
329.276
Jurs Pnsa 2
-424.137
Jurs Pnsa 3
-37.9879
Jurs Ppsa 1
74.3901
Jurs Ppsa 3
4.45698
Jurs Wnsa 1
132.918
Jurs Wnsa 2
-171.21
Jurs Wnsa 3
-15.3345
Jurs Wpsa 1
30.0288
Jurs Wpsa 3
1.79913
Num Pi Bonds
0
Tcm Name En
Chinese Magnoliavine
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
5.461
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.809
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
2.72
Admet Ext Ppb
1.6828
Drug Likeness
0.845
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
2.45551
Shadow Xyfrac
0.60895
Shadow Xzfrac
0.73667
Shadow Yzfrac
0.75145
Strain Energy
15.16
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
220.146
Molecular Sasa
438.723
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5025
Shadow Ylength
9.27679
Shadow Zlength
4.31709
Admet Bbb Level
1
Isomeric Smiles
C1CCC(C(C1)C2=CC=CC=C2)OCCO
Molecular Savol
378.84
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.97217
Admet Solubility
-2.838
Canonical Smiles
C1CCC(C(C1)C2=CC=CC=C2)OCCO
Herb Alias Names
54852-67-4Ethanol, 2-[(2-phenylcyclohexyl)oxy]-2-[(2-Phenylcyclohexyl)oxy]ethanolNSC406325DTXSID20324295QZOQCWFGFMUAMB-UHFFFAOYSA-N2-[(2-Phenylcyclohexyl)oxy]ethanol #NSC-406325DB-313232
Minimized Energy
-1.9
Molecular Weight
220.150
Molecular Volume
191.39
Molecular Weight
220.307
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
-3.5
Admet Ext Hepatotoxic
-9.15395
Admet Unknown Alog P98
0
Molecular Surface Area
237.37
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
1
Molecular Fractional Polar Sasa
0.132
Admet Ext Ppb Applicability#Md
7.82635
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.70268
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
6.73801
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.176402
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998667
Quantitative Estimate Of Drug Likeness（Qed）
0.845