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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12755
- Core Entity Id
- 17348
- Source Entity Count
- 1
- Preferred Name
- Bis(4-hydroxybenzyl)ether
- Name En
- Pubchem Id
- 5315477
- Smiles Canonical
- Oc1ccc(COCc2ccc(O)cc2)cc1
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.2630
- Inchikey
- OCOMKVVSXFCESC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2
- Isomeric Smiles
- C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8146
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8490
- Polar Surface Area
- 49.6900
- Molecular Volume
- 180.4100
- Alogp
- 2.7330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bis(4-Hydroxybenzyl)Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bis(4-hydroxybenzyl) ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bis(4-hydroxybenzyl)ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bis(4-hydroxybenzyl)ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bis(4-hydroxybenzyl) ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,4'-(oxydimethanediyl)diphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(oxydimethanediyl)diphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-oxy-bis(methylene)diphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-oxy-bis(methylene)diphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(4-hydroxyphenyl)methoxymethyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(4-hydroxyphenyl)methoxymethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
76890-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
76890-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(4-hydroxybenzyl) ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4,4'-[oxybis(methylene)]bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-[oxybis(methylene)]bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL62482
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL62482
Role
alias
Source
itcmdb_public
Preferred
No
Name
bis-(4-hydroxybenzyl)ether
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxybenzyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxybenzyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
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
Name
4,4'-(Oxybismethylene)diphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-{[(4-HYDROXYPHENYL)METHOXY]METHYL}PHENOL
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NST2Z
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:65501
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2G7183
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90415689
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bis(4-hydroxybenzyl) ether天麻Gastrodia elata4,4'-(oxydimethanediyl)diphenol4,4-oxy-bis(methylene)diphenol4-[(4-hydroxyphenyl)methoxymethyl]phenol76890-93-2Phenol, 4,4'-[oxybis(methylene)]bis-SCHEMBL62482bis-(4-hydroxybenzyl)etherp-hydroxybenzyl ether12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsionsTIAN MATall Gastrodia4,4'-(Oxybismethylene)diphenol4-{[(4-HYDROXYPHENYL)METHOXY]METHYL}PHENOLAC1NST2ZCHEBI:65501CTK2G7183DTXSID90415689
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018559
Npass
NPC113610
Tcmid
245830670
Sym Map
SMIT14490SMIT19108
Tcm Id
6196
Pub Chem
5315477
Tcmbank
TCMBANKIN022830TCMBANKIN055251TCMBANKIN042184
Etcm Ingredient
Bis(4-hydroxybenzyl) ether
Itcmdb Generated
ITX-INGREDIENT-D8AE0D1C0D44ITX-INGREDIENT-E58C14828838ITX-INGREDIENT-1B552EB1C375
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.2051
Jx
1.78104
Jy
1.84627
Bic
0.48094
Cic
1.88235
Phi
3.87822
Sic
0.53948
Log D
2.729
Sc 0
17
Sc 1
18
Sc 2
23
Type
Other ingredients
Alog P
2.733
Chi 0
12.0876
Chi 1
8.23718
Chi 2
7.18269
In Ch I
InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2
Mol Wt
230.263
Pmi X
44.4059
Energy
27.36
Sc 3 C
4
Sc 3 P
26
Smiles
O(C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H]
Zagreb
82
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
5.4956
Chi V 0
9.33569
Chi V 1
5.3744
Chi V 2
3.82569
C Count
14
Kappa 1
13.4321
Kappa 2
6.80529
Kappa 3
4.63905
Mol Log P
2.814600000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
65.625
Chi 3 Ch
0
Dipole X
2.05304
Dipole Y
0.005
Dipole Z
0.00026
Iac Mean
1.36191
In Ch Ikey
OCOMKVVSXFCESC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
天麻
Admet Bbb
-0.109
Chi V 3 C
0.38477
Chi V 3 P
2.41013
Es Sum D O
0
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
1
Hbd Count
2
Iac Total
42.2193
Jurs Rasa
0.74206
Jurs Rncg
0.25112
Jurs Rncs
1.5606
Jurs Rpcg
0.25143
Jurs Rpcs
7.04459
Jurs Rpsa
0.25793
Jurs Sasa
427.029
Jurs Tasa
316.882
Jurs Tpsa
110.146
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.4271
Shadow Xz
42.3498
Shadow Yz
16.7296
Shadow Nu
4.44134
Tcm Name2
Gastrodia elata
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/bis(4-hydroxybenzyl) ether.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.05305
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
18.243
Es Sum Ss O
5.522
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7952
Kappa 2 Am
5.58955
Kappa 3 Am
3.67483
Num Hdonors
2
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
13.854
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.544
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
-285.011
Jurs Dpsa 3
55.0272
Jurs Fnsa 1
0.83371
Jurs Fnsa 2
-1.23511
Jurs Fnsa 3
-0.1169
Jurs Fpsa 1
0.16628
Jurs Fpsa 2
0.04771
Jurs Fpsa 3
0.01196
Jurs Pnsa 1
356.02
Jurs Pnsa 2
-527.425
Jurs Pnsa 3
-49.9167
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
5.11053
Jurs Wnsa 1
152.031
Jurs Wnsa 2
-225.225
Jurs Wnsa 3
-21.3159
Jurs Wpsa 1
30.3227
Jurs Wpsa 3
2.18234
Num Pi Bonds
0
Tcm Name En
Gastrodia elata
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.002
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
2
Admet Alog P98
2.733
Admet Ext Ppb
-3.46967
Drug Likeness
0.849
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
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.51453
Shadow Xyfrac
0.71628
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.77777
Strain Energy
29.32
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
230.094
Molecular Sasa
431.79
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1033
Shadow Ylength
6.32517
Shadow Zlength
3.40061
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O
Molecular Savol
380.75
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.73201
Admet Solubility
-2.487
Canonical Smiles
C1=CC(=CC=C1COCC2=CC=C(C=C2)O)O
Herb Alias Names
76890-93-2bis-(4-hydroxybenzyl)etherBis(4-hydroxybenzyl) etherPhenol, 4,4'-[oxybis(methylene)]bis-4,4-oxy-bis(methylene)diphenol4,4'-(oxydimethanediyl)diphenol4-[(4-hydroxyphenyl)methoxymethyl]phenolp-hydroxybenzyl etherSCHEMBL62482
Minimized Energy
-1.96
Molecular Weight
230.090
Molecular Volume
180.41
Molecular Weight
230.259
Molecule Formula
C14H14O3
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.136
Admet Ext Hepatotoxic
-5.2975
Admet Unknown Alog P98
0
Molecular Surface Area
238.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
49.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.216
Admet Ext Ppb Applicability#Md
8.09717
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6212
Admet Ext Ppb Applicability#Mdpvalue
0.999976
Molecular Fractional Polar Surface Area
0.208
Admet Ext Hepatotoxic Applicability#Md
7.88077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.043588
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.914571
Quantitative Estimate Of Drug Likeness（Qed）
0.849