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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29775
- Core Entity Id
- 36278
- Source Entity Count
- 1
- Preferred Name
- P-hydroxy benzyl ethylether
- Name En
- Pubchem Id
- 93781
- Smiles Canonical
- CCOCC1=CC=C(C=C1)O
- Molecular Formula
- C9H12O2
- Molecular Weight
- 152.1930
- Inchikey
- UWQZVUQKBWZNLN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3
- Isomeric Smiles
- CCOCC1=CC=C(C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9287
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7170
- Polar Surface Area
- 29.4600
- Molecular Volume
- 129.3100
- Alogp
- 1.7400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Hydroxy Benzyl Ethylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-hydroxy benzyl ethylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-hydroxy benzyl ethylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-hydroxy benzyl ethylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(Ethoxymethyl)-Phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(ethoxymethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzyl ethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzyl ethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
57726-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
57726-26-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20206426
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20206426
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 260-918-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 260-918-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-(ethoxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(ethoxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ethoxy-p-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ethoxy-p-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl ethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl ethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxybenzyl ethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tall Gastrodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(Ethoxymethyl)-Phenol4-(ethoxymethyl)phenol4-Hydroxybenzyl ethyl ether57726-26-8DTXSID20206426EINECS 260-918-4Phenol, 4-(ethoxymethyl)-alpha-Ethoxy-p-cresolp-Hydroxybenzyl ethyl ether天麻TIAN MATall Gastrodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039682
Npass
NPC241737
Tcmid
242249838
Sym Map
SMIT25936
Tcm Id
1786
Pub Chem
93781
Tcmbank
TCMBANKIN029222TCMBANKIN056122
Itcmdb Generated
ITX-INGREDIENT-0A757A9DFB61ITX-INGREDIENT-9E2474A2FDFD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.4459
Jy
2.54235
Bic
0.7176
Cic
0.72727
Phi
3.07765
Sic
0.78977
Log D
1.739
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.74
Chi 0
8.10444
Chi 1
5.32569
Chi 2
4.26812
In Ch I
InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3
Mol Wt
152.193
Pmi X
17.3801
Energy
13.78
Sc 3 C
2
Sc 3 P
14
Smiles
CCOCC1=CC=C(C=C1)O
Zagreb
48
Chi 3 C
0.49279
Chi 3 P
3.10135
Chi V 0
6.57907
Chi V 1
3.68298
Chi V 2
2.30358
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.2653
Mol Log P
1.9287
Sc 3 Ch
0
Version
v2
Alog P Mr
44.067
Chi 3 Ch
0
Dipole X
-0.38439
Dipole Y
-1.7527
Dipole Z
-0.00043
Iac Mean
1.32578
In Ch Ikey
UWQZVUQKBWZNLN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
天麻
Admet Bbb
-0.087
Chi V 3 C
0.19238
Chi V 3 P
1.40919
Es Sum D O
0
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
30.493
Jurs Rasa
0.80783
Jurs Rncg
0.38734
Jurs Rncs
4.06721
Jurs Rpcg
0.38281
Jurs Rpcs
11.1877
Jurs Rpsa
0.19216
Jurs Sasa
330.075
Jurs Tasa
266.645
Jurs Tpsa
63.4305
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.9128
Shadow Xz
32.6161
Shadow Yz
16.139
Shadow Nu
3.46758
Tcm Name2
TIAN MA
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3988.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.79435
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
8.941
Es Sum Ss O
5.177
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.23861
Kappa 2 Am
4.1092
Kappa 3 Am
2.69868
Num Hdonors
1
Num Chains
2
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
7.026
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.384
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
1.958
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-190.473
Jurs Dpsa 3
35.2868
Jurs Fnsa 1
0.78852
Jurs Fnsa 2
-0.76745
Jurs Fnsa 3
-0.09453
Jurs Fpsa 1
0.21147
Jurs Fpsa 2
0.03959
Jurs Fpsa 3
0.01237
Jurs Pnsa 1
260.274
Jurs Pnsa 2
-253.315
Jurs Pnsa 3
-31.201
Jurs Ppsa 1
69.8011
Jurs Ppsa 3
4.08578
Jurs Wnsa 1
85.9102
Jurs Wnsa 2
-83.613
Jurs Wnsa 3
-10.2987
Jurs Wpsa 1
23.0396
Jurs Wpsa 3
1.34861
Num Pi Bonds
0
Tcm Name En
Tall Gastrodia
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
1.344
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
1.74
Admet Ext Ppb
-6.32013
Drug Likeness
0.717
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
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.02907
Shadow Xyfrac
0.64898
Shadow Xzfrac
0.81355
Shadow Yzfrac
0.77419
Strain Energy
14.92
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
152.084
Molecular Sasa
343.032
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7906
Shadow Ylength
6.13083
Shadow Zlength
3.40022
Admet Bbb Level
2
Isomeric Smiles
CCOCC1=CC=C(C=C1)O
Molecular Savol
299.363
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.49501
Admet Solubility
-1.579
Canonical Smiles
CCOCC1=CC=C(C=C1)O
Herb Alias Names
4-(ethoxymethyl)phenol57726-26-8alpha-Ethoxy-p-cresol4-Ethoxymethylphenol4-Hydroxybenzyl ethyl etherp-Hydroxybenzyl ethyl ether4-(Ethoxymethyl)-PhenolEINECS 260-918-4DTXSID20206426Phenol, 4-(ethoxymethyl)-
Minimized Energy
-1.14
Molecular Volume
129.31
Molecular Weight
152.19 g/mol
Num Macro Chains
0
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.842
Admet Ext Hepatotoxic
-8.66004
Admet Unknown Alog P98
0
Molecular Surface Area
175.08
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
8.07911
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4049
Admet Ext Ppb Applicability#Mdpvalue
0.999979
Molecular Fractional Polar Surface Area
0.168
Admet Ext Hepatotoxic Applicability#Md
7.59396
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.062605
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.961364