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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5958
- Core Entity Id
- 9806
- Source Entity Count
- 1
- Preferred Name
- 4-ethoxymethylphenyl-4'-hydroxybenzylether
- Name En
- Pubchem Id
- 5317234
- Smiles Canonical
- CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
- Molecular Formula
- C16H18O3
- Molecular Weight
- 258.3170
- Inchikey
- WJSPJKHTVCZJHC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O3/c1-2-18-11-13-5-9-16(10-6-13)19-12-14-3-7-15(17)8-4-14/h3-10,17H,2,11-12H2,1H3
- Isomeric Smiles
- CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5077
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8610
- Polar Surface Area
- 38.6900
- Molecular Volume
- 212.6500
- Alogp
- 3.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Ethoxymethylphenyl-4'-Hydroxybenzylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Ethoxymethylphenyl-4'-hydroxybenzylether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-ethoxymethylphenyl-4'-hydroxybenzylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-ethoxymethylphenyl-4'-hydroxybenzylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-ethoxymethylphenyl-4'-hydroxybenzylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-ethoxymethylphenyl 4-hydroxybenzyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethoxymethylphenyl 4-hydroxybenzyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
77160-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
77160-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415719
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415719
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-[[4-(ethoxymethyl)phenoxy]methyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-[[4-(ethoxymethyl)phenoxy]methyl]-
Role
alias
Source
itcmdb_public
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-ethoxymethylphenyl 4-hydroxybenzyl ether77160-41-9DTXSID80415719Phenol, 4-[[4-(ethoxymethyl)phenoxy]methyl]-天麻TIAN MATall Gastrodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010380
Npass
NPC56610
Tcmid
7411
Sym Map
SMIT21488
Pub Chem
5317234
Tcmbank
TCMBANKIN029614TCMBANKIN053005
Etcm Ingredient
4-Ethoxymethylphenyl-4'-hydroxybenzylether
Itcmdb Generated
ITX-INGREDIENT-870E64558A23ITX-INGREDIENT-D33DFAE85243ITX-INGREDIENT-B4EC3DD9935B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.48425
Jx
1.81572
Jy
1.88765
Bic
0.52851
Cic
1.76367
Phi
5.09523
Sic
0.58481
Log D
3.304
Sc 0
19
Sc 1
20
Sc 2
25
Type
Other ingredients
Alog P
3.307
Chi 0
13.5018
Chi 1
9.27518
Chi 2
7.73222
In Ch I
InChI=1S/C16H18O3/c1-2-18-11-13-5-9-16(10-6-13)19-12-14-3-7-15(17)8-4-14/h3-10,17H,2,11-12H2,1H3
Mol Wt
258.317
Pmi X
30.9795
Energy
26.59
Sc 3 C
4
Sc 3 P
29
Smiles
CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
Zagreb
90
Chi 3 C
0.90104
Chi 3 P
6.05084
Chi V 0
11.0038
Chi V 1
6.3507
Chi V 2
4.2362
Kappa 1
15.39
Kappa 2
8.3232
Kappa 3
5.47919
Mol Log P
3.507700000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
75.143
Chi 3 Ch
0
Dipole X
0.56271
Dipole Y
2.97644
Dipole Z
-0.00002
Iac Mean
1.3226
In Ch Ikey
WJSPJKHTVCZJHC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
天麻
Admet Bbb
0.256
Chi V 3 C
0.37827
Chi V 3 P
2.73804
Es Sum D O
0
Es Sum T N
0
E Adj Equ
217.426
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
48.9362
Jurs Rasa
0.84821
Jurs Rncg
0.2501
Jurs Rncs
2.41184
Jurs Rpcg
0.22985
Jurs Rpcs
4.71882
Jurs Rpsa
0.15178
Jurs Sasa
474.385
Jurs Tasa
402.383
Jurs Tpsa
72.0022
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
78.1134
Shadow Xz
51.7308
Shadow Yz
16.16
Shadow Nu
5.34147
Tcm Name2
TIAN MA
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2910.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.02917
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
9.19
Es Sum Ss O
11.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7448
Kappa 2 Am
7.04337
Kappa 3 Am
4.48378
Num Hdonors
1
Num Chains
3
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
14.887
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.257
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
1.981
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.198
Jurs Dpsa 3
44.7728
Jurs Fnsa 1
0.79532
Jurs Fnsa 2
-1.19879
Jurs Fnsa 3
-0.08135
Jurs Fpsa 1
0.20467
Jurs Fpsa 2
0.0698
Jurs Fpsa 3
0.01304
Jurs Pnsa 1
377.291
Jurs Pnsa 2
-568.684
Jurs Pnsa 3
-38.5865
Jurs Ppsa 1
97.0935
Jurs Ppsa 3
6.18631
Jurs Wnsa 1
178.981
Jurs Wnsa 2
-269.775
Jurs Wnsa 3
-18.3048
Jurs Wpsa 1
46.0597
Jurs Wpsa 3
2.93469
Num Pi Bonds
0
Tcm Name En
Tall Gastrodia
Admet Psa 2 D
38.675
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.846
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
3
Num H Donors
1
Admet Alog P98
3.307
Admet Ext Ppb
-3.18455
Drug Likeness
0.861
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.37973
Shadow Xyfrac
0.69127
Shadow Xzfrac
0.8376
Shadow Yzfrac
0.76388
Strain Energy
29.19
Es Count Ss Ch2
3
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
258.126
Molecular Sasa
483.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1629
Shadow Ylength
6.2214
Shadow Zlength
3.40034
Admet Bbb Level
1
Isomeric Smiles
CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
Molecular Savol
422.948
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.091
Admet Solubility
-3.335
Canonical Smiles
CCOCC1=CC=C(C=C1)OCC2=CC=C(C=C2)O
Herb Alias Names
Phenol, 4-[[4-(ethoxymethyl)phenoxy]methyl]-77160-41-9DTXSID804157194-ethoxymethylphenyl 4-hydroxybenzyl ether
Minimized Energy
-2.6
Molecular Weight
258.130
Molecular Volume
212.65
Molecular Weight
258.312
Num Macro Chains
0
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.118
Admet Ext Hepatotoxic
-7.23588
Admet Unknown Alog P98
0
Molecular Surface Area
279.31
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.132
Admet Ext Ppb Applicability#Md
9.57602
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.68462
Admet Ext Ppb Applicability#Mdpvalue
0.971148
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
9.71667
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.180614
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.158884
Quantitative Estimate Of Drug Likeness（Qed）
0.861