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Ingredient: 1Target: 13Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26092
- Core Entity Id
- 32192
- Source Entity Count
- 1
- Preferred Name
- Methyl 4-hydroxyphenylacetate
- Name En
- Pubchem Id
- 518900
- Smiles Canonical
- COC(=O)Cc1ccc(O)cc1
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.1760
- Inchikey
- XGDZEDRBLVIUMX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
- Isomeric Smiles
- COC(=O)CC1=CC=C(C=C1)O
- Cas Id
- 14199-15-6
- Ob Score
- 29.8147
- Mol Logp
- 1.1077
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6690
- Polar Surface Area
- 46.5300
- Molecular Volume
- 131.3600
- Alogp
- 1.4780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 4-Hydroxyphenylacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 4-hydroxyphenylacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 4-hydroxyphenylacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl (4-hydroxy) phenylacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl (4-hydroxy) phenylacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pleione bulbocodioides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14199-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
14199-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenylacetic acid methl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenylacetic acid methl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenylacetic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenylacetic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxybenzeneacetic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxybenzeneacetic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, (p-hydroxyphenyl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, (p-hydroxyphenyl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetic acid, 4-hydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetic acid, 4-hydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002387
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002387
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)acetic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
224502_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
56145_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36062
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 238-050-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406479
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00395674
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 2-(4-hydroxyphenyl)ethanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methyl (4-hydroxy) phenylacetate山慈菇Pleione bulbocodioidesAsarum sagittarioides14199-15-64-Hydroxyphenylacetic acid methl ester4-Hydroxyphenylacetic acid methyl ester4-hydroxybenzeneacetic acid methyl esterAcetic acid, (p-hydroxyphenyl)-, methyl esterBenzeneacetic acid, 4-hydroxy-, methyl esterMFCD00002387Methyl (4-hydroxyphenyl)acetatemethyl 2-(4-hydroxyphenyl)acetate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal2-(4-hydroxyphenyl)acetic acid methyl ester224502_ALDRICH56145_FLUKAAI3-36062EINECS 238-050-2ST5406479ZINC00395674methyl 2-(4-hydroxyphenyl)ethanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
14199-15-6
Herb
HBIN035015
Npass
NPC175955
Tcmsp
MOL008555
Sym Map
SMIT09824
Pub Chem
518900
Tcmbank
TCMBANKIN005470TCMBANKIN028666
Etcm Ingredient
methyl (4-hydroxy) phenylacetate
Itcmdb Generated
ITX-INGREDIENT-6F3C5BD4C2B3ITX-INGREDIENT-7AFADC94E14F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91829
Jx
2.55731
Jy
2.6735
Bic
0.72957
Cic
0.66666
Phi
2.96186
Sic
0.81403
Log D
1.477
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.478
Chi 0
8.97469
Chi 1
5.71954
Chi 2
4.87502
In Ch I
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
Mol Wt
166.176
Pmi X
20.9074
Cas Id
14199-15-6
Energy
16.95
Sc 3 C
3
Sc 3 P
16
Smiles
c1(C([H])([H])C(OC([H])([H])[H])=O)c([H])c([H])c(O[H])c([H])c1[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.78147
Chi 3 P
3.56805
Chi V 0
6.78021
Chi V 1
3.56857
Chi V 2
2.41935
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
1.1077
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.828
Chi 3 Ch
0
Dipole X
5.03628
Dipole Y
-0.41776
Dipole Z
-0.00087
Iac Mean
1.43654
In Ch Ikey
XGDZEDRBLVIUMX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.8146695429.815
Suppress
0
Tcm Name
山慈菇
Admet Bbb
-0.442
Chi V 3 C
0.25131
Chi V 3 P
1.51247
Es Sum D O
10.781
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
1
Iac Total
31.604
Jurs Rasa
0.66102
Jurs Rncg
0.31127
Jurs Rncs
16.4757
Jurs Rpcg
0.6017
Jurs Rpcs
5.37711
Jurs Rpsa
0.33897
Jurs Sasa
326.65
Jurs Tasa
215.924
Jurs Tpsa
110.725
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.2973
Shadow Xz
33.2071
Shadow Yz
16.142
Shadow Nu
3.52382
Tcm Name2
Pleione bulbocodioides
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Pleione bulbocodioides/Structure/methyl (4-hydroxy) phenylacetate.mol2
Chi V 3 Ch
0
Dipole Mag
5.05358
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
8.931
Es Sum Ss O
4.482
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.99239
Kappa 3 Am
2.76371
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.453
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.03
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.278
Es Sum S Ch3
1.349
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-110.242
Jurs Dpsa 3
45.6493
Jurs Fnsa 1
0.66874
Jurs Fnsa 2
-0.77543
Jurs Fnsa 3
-0.11702
Jurs Fpsa 1
0.33125
Jurs Fpsa 2
0.14587
Jurs Fpsa 3
0.02273
Jurs Pnsa 1
218.446
Jurs Pnsa 2
-253.293
Jurs Pnsa 3
-38.2223
Jurs Ppsa 1
108.204
Jurs Ppsa 3
7.42701
Jurs Wnsa 1
71.3553
Jurs Wnsa 2
-82.738
Jurs Wnsa 3
-12.4853
Jurs Wpsa 1
35.3447
Jurs Wpsa 3
2.42603
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
47.046
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
0.246
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
1.478
Admet Ext Ppb
-6.73505
Drug Likeness
0.669
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
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.21978
Shadow Xyfrac
0.67096
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.77419
Strain Energy
16.05
Es Count Ss Ch2
1
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
166.063
Molecular Sasa
343.626
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9838
Shadow Ylength
6.13096
Shadow Zlength
3.40078
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC(=O)CC1=CC=C(C=C1)O
Molecular Savol
302.85
Molecule Weight
166.19
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26186
Admet Solubility
-1.548
Canonical Smiles
COC(=O)CC1=CC=C(C=C1)O
Herb Alias Names
14199-15-6methyl 2-(4-hydroxyphenyl)acetate4-Hydroxyphenylacetic acid methyl esterBenzeneacetic acid, 4-hydroxy-, methyl ester4-Hydroxyphenylacetic acid methl esterMethyl (4-hydroxyphenyl)acetateAcetic acid, (p-hydroxyphenyl)-, methyl esterMFCD000023874-hydroxybenzeneacetic acid methyl ester
Minimized Energy
0.9
Molecular Weight
166.060
Molecular Volume
131.36
Molecular Weight
166.174
Num Macro Chains
0
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.666
Admet Ext Hepatotoxic
-5.37867
Admet Unknown Alog P98
0
Molecular Surface Area
181.04
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
8.67945
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2077
Admet Ext Ppb Applicability#Mdpvalue
0.999289
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
9.7077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001873
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.16154
Quantitative Estimate Of Drug Likeness（Qed）
0.669