ITCMDBv1
IngredientID 835

2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate

C16H16O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
835
Core Entity Id
4121
Source Entity Count
1
Preferred Name
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Name En
Pubchem Id
14704104
Smiles Canonical
COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
Molecular Formula
C16H16O4
Molecular Weight
272.3000
Inchikey
DSMAYKYXHOGICG-UHFFFAOYSA-N
Inchi
InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3
Isomeric Smiles
COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
Cas Id
Ob Score
36.6340
Mol Logp
2.8003
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8500
Polar Surface Area
55.7600
Molecular Volume
214.0300
Alogp
3.3310

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-Hydroxyphenethyl 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenethyl 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenethylanisate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenethylanisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
87932-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
87932-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70563192
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70563192
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyphenethylanisate, 4-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyphenethylanisate, 4-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000574897
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574897
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574897
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156229
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000156229
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156229
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxyphenethyl anisate
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxyphenethyl anisate
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxyphenethyl anisate
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxyphenethyl anisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxypenethylanisate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草本植物羌活 Notopterygium incisum;宽叶羌活 Notopterygium forbesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-Hydroxyphenethyl 4-methoxybenzoate4-Hydroxyphenethylanisate4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester87932-34-1DTXSID70563192Hydroxyphenethylanisate, 4-MLS000574897SMR000156229hydroxyphenethyl anisatep-hydroxyphenethyl anisatep-hydroxypenethylanisate羌活草本植物羌活 Notopterygium incisum;宽叶羌活 Notopterygium forbesiiRhizoma et Radix Notopterygii1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004419HBIN029751HBIN039697
Npass
NPC2596
Tcmid
38158
Tcmsp
MOL011976
Sym Map
SMIT12797
Tcm Id
23646
Pub Chem
14704104
Tcmbank
TCMBANKIN061813TCMBANKIN052968
Etcm Ingredient
2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
Itcmdb Generated
ITX-INGREDIENT-8EE7BB0B2F23ITX-INGREDIENT-59152572AA5D

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.92192
Jx
1.77157
Jy
1.85507
Bic
0.6078
Cic
1.39999
Phi
5.00836
Sic
0.67607
Log D
3.329
Sc 0
20
Sc 1
21
Sc 2
27
Type
Other ingredients
Alog P
3.331
Chi 0
14.372
Chi 1
9.68587
Chi 2
8.22313
In Ch I
InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3
Mol Wt
272.3
Pmi X
38.6857
Energy
28.58
Sc 3 C
5
Sc 3 P
32
Smiles
COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
Zagreb
96
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
6.68076
Chi V 0
11.205
Chi V 1
6.27919
Chi V 2
4.28086
C Count
16
Kappa 1
16.3719
Kappa 2
8.44444
Kappa 3
5.3789
Mol Log P
2.800300000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.11
Chi 3 Ch
0
Dipole X
4.8427
Dipole Y
3.6504
Dipole Z
0.00026
Iac Mean
1.39214
In Ch Ikey
DSMAYKYXHOGICG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.63436.63447736.63447735
Suppress
0
Tcm Name
羌活
Admet Bbb
-0.01
Chi V 3 C
0.38542
Chi V 3 P
2.88595
Es Sum D O
11.785
Es Sum T N
0
E Adj Equ
236.535
E Adj Mag
310.764
Hba Count
3
Hbd Count
1
Iac Total
50.1173
Jurs Rasa
0.72923
Jurs Rncg
0.21707
Jurs Rncs
11.2108
Jurs Rpcg
0.49721
Jurs Rpcs
4.68353
Jurs Rpsa
0.27076
Jurs Sasa
489.855
Jurs Tasa
357.217
Jurs Tpsa
132.638
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
80.9095
Shadow Xz
51.8957
Shadow Yz
17.1645
Shadow Nu
5.36955
Tcm Name2
草本植物羌活 Notopterygium incisum;宽叶羌活 Notopterygium forbesii
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/草本植物羌活 Notopterygium incisum/structure/p-hydroxypenethylanisate.mol2
Chi V 3 Ch
0
Dipole Mag
6.06442
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
9.166
Es Sum Ss O
10.218
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4002
Kappa 2 Am
6.95597
Kappa 3 Am
4.26133
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.601
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.427
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.356
Es Sum S Ch3
1.574
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.964
Jurs Dpsa 3
57.1265
Jurs Fnsa 1
0.77861
Jurs Fnsa 2
-1.29458
Jurs Fnsa 3
-0.10093
Jurs Fpsa 1
0.22138
Jurs Fpsa 2
0.1303
Jurs Fpsa 3
0.01568
Jurs Pnsa 1
381.41
Jurs Pnsa 2
-634.155
Jurs Pnsa 3
-49.441
Jurs Ppsa 1
108.445
Jurs Ppsa 3
7.6855
Jurs Wnsa 1
186.835
Jurs Wnsa 2
-310.644
Jurs Wnsa 3
-24.2189
Jurs Wpsa 1
53.1224
Jurs Wpsa 3
3.76478
Num Pi Bonds
0
Tcm Name En
Rhizoma et Radix Notopterygii
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
55.976
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
0.914
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
4
Num H Donors
1
Admet Alog P98
3.331
Admet Ext Ppb
-2.35444
Drug Likeness
0.85
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
1
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
4.03287
Shadow Xyfrac
0.67687
Shadow Xzfrac
0.83574
Shadow Yzfrac
0.77104
Strain Energy
31.11
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
272.105
Molecular Sasa
483.714
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2598
Shadow Ylength
6.54625
Shadow Zlength
3.40062
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
Molecular Savol
426.435
Molecule Weight
272.32
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5217
Admet Solubility
-3.517
Canonical Smiles
COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
Herb Alias Names
87932-34-1p-hydroxyphenethyl anisate4-Hydroxyphenethyl 4-methoxybenzoateMLS000574897DTXSID70563192SMR0001562294-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester4-HydroxyphenethylanisateHydroxyphenethylanisate, 4-
Minimized Energy
-2.53
Molecular Weight
272.100
Molecular Volume
214.03
Molecular Weight
272.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.841
Admet Ext Hepatotoxic
-9.10551
Admet Unknown Alog P98
0
Molecular Surface Area
284.82
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
11.0781
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2541
Admet Ext Ppb Applicability#Mdpvalue
0.446191
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
11.5155
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00106
Quantitative Estimate Of Drug Likeness（Qed）
0.850