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Herb: 8Ingredient: 1Target: 15Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6108
- Core Entity Id
- 9972
- Source Entity Count
- 1
- Preferred Name
- 4-carboxymethylphenol
- Name En
- Pubchem Id
- 127
- Smiles Canonical
- C1=CC(=CC=C1CC(=O)O)O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- XQXPVVBIMDBYFF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
- Isomeric Smiles
- C1=CC(=CC=C1CC(=O)O)O
- Cas Id
- 156-38-7
- Ob Score
- 41.8860
- Mol Logp
- 1.0193
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6650
- Polar Surface Area
- 57.5300
- Molecular Volume
- 114.9000
- Alogp
- 1.2520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Carboxymethylphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxyphenylacetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Carboxymethylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Carboxymethylphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Hydroxyphenylacetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-carboxymethylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-carboxymethylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxyphenylacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxyphenylacetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxyphenylacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4-Hydroxyphenyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-Hydroxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(p-Hydroxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(p-Hydroxyphenyl)acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
156-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
156-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
156-38-7
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-hydroxyphenyl)acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-00543 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carboxymethylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-HPA
Role
alias
Source
TCMBank
Preferred
No
Name
4-HYDROXYPHENYLACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzeneacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzeneacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzeneacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxyphenylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxyphenylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxyphenylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4HP
Role
alias
Source
TCMBank
Preferred
No
Name
56140_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-17755
Role
alias
Source
TCMBank
Preferred
No
Name
AM-814/41090691
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, (p-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1448766
Role
alias
Source
TCMBank
Preferred
No
Name
C00642
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18101
Role
alias
Source
TCMBank
Preferred
No
Name
ChemDiv3_005483
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-851-3
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0016214
Role
alias
Source
TCMBank
Preferred
No
Name
H50004_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_023393
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066398
Role
alias
Source
TCMBank
Preferred
No
Name
NSC25066
Role
alias
Source
TCMBank
Preferred
No
Name
NSC27460
Role
alias
Source
TCMBank
Preferred
No
Name
Parahydroxy phenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Parahydroxy phenylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Parahydroxy phenylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000020068
Role
alias
Source
TCMBank
Preferred
No
Name
T5354939
Role
alias
Source
TCMBank
Preferred
No
Name
benzeneacetic acid, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
benzeneacetic acid, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
benzeneacetic acid, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxyphenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
P-Hydroxyphenyl Acetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
p-Hydroxyphenyl acetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黎檬根;千里光;黎檬叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI MENG GEN;QIAN LI GUANG;LI MENG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemonlike Citrus Root;CIimbing GroundseI;Lemonlike Citrus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxyphenylacetic Acid(4-Hydroxyphenyl)acetic acid(p-Hydroxyphenyl)acetic acid156-38-72-(4-hydroxyphenyl)acetic acid2-(4-hydroxyphenyl)ethanoic acid4-10-00-00543 (Beilstein Handbook Reference)4-HPA4-HYDROXYPHENYLACETATE4-Hydroxybenzeneacetic acid4HP56140_FLUKAAI3-17755AM-814/41090691Acetic acid, (p-hydroxyphenyl)-BRN 1448766C00642CHEBI:18101ChemDiv3_005483EINECS 205-851-3EU-0016214H50004_ALDRICHIDI1_023393InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11MLS001066398NSC25066NSC27460Parahydroxy phenylacetic acidSMR000020068T5354939benzeneacetic acid, 4-hydroxy-p-hydroxyphenylacetic acidP-Hydroxyphenyl Acetic Acid黎檬根;千里光;黎檬叶LI MENG GEN;QIAN LI GUANG;LI MENG YELemonlike Citrus Root;CIimbing GroundseI;Lemonlike Citrus Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
156-38-7
Herb
HBIN010289HBIN010562HBIN039703
Npass
NPC206369NPC52472
Tcmid
106073125633508
Tcmsp
MOL003319
Sym Map
SMIT05410SMIT21528SMIT25950
Pub Chem
127
Tcmbank
TCMBANKIN058239TCMBANKIN052427
Etcm Ingredient
4-Carboxymethylphenol
Itcmdb Generated
ITX-INGREDIENT-A0D28092F464ITX-INGREDIENT-C484E1052E25ITX-INGREDIENT-38BB0A2FDF83ITX-INGREDIENT-76040030FDA2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.55034
Jx
2.66509
Jy
2.75951
Bic
0.65278
Cic
0.90909
Phi
2.35542
Sic
0.73721
Log D
-0.178
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.252
Chi 0
8.26758
Chi 1
5.18154
Chi 2
4.75544
In Ch I
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Mol Wt
152.149
Pmi X
19.7802
Cas Id
156-38-7
Energy
16.79
Sc 3 C
3
Sc 3 P
14
Smiles
C1=CC(=CC=C1CC(=O)O)O
Zagreb
50
Chi 3 C
0.90104
Chi 3 P
2.94016
Chi V 0
5.81918
Chi V 1
3.17981
Chi V 2
2.23696
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
3.2653
Mol Log P
1.019299999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
39.059
Chi 3 Ch
0
Dipole X
-1.75397
Dipole Y
-3.21391
Dipole Z
-0.00032
Iac Mean
1.47135
In Ch Ikey
XQXPVVBIMDBYFF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.88641.88610741.88610721
Suppress
0
Tcm Name
黎檬根;千里光;黎檬叶
Admet Bbb
-0.699
Chi V 3 C
0.25693
Chi V 3 P
1.29169
Es Sum D O
10.191
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
1
Iac Total
27.9557
Jurs Rasa
0.50166
Jurs Rncg
0.30792
Jurs Rncs
16.2323
Jurs Rpcg
0.66899
Jurs Rpcs
6.46317
Jurs Rpsa
0.49833
Jurs Sasa
306.205
Jurs Tasa
153.611
Jurs Tpsa
152.594
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.7693
Shadow Xz
29.8324
Shadow Yz
16.0567
Shadow Nu
3.22561
Tcm Name2
LI MENG GEN;QIAN LI GUANG;LI MENG YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4149.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.66136
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
17.217
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
3.27476
Kappa 3 Am
2.48984
Num Hdonors
2
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
6.114
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.842
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.866
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
-213.942
Jurs Dpsa 3
56.1858
Jurs Fnsa 1
0.84934
Jurs Fnsa 2
-0.99556
Jurs Fnsa 3
-0.16794
Jurs Fpsa 1
0.15065
Jurs Fpsa 2
0.05914
Jurs Fpsa 3
0.01555
Jurs Pnsa 1
260.073
Jurs Pnsa 2
-304.842
Jurs Pnsa 3
-51.4239
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
4.76194
Jurs Wnsa 1
79.6356
Jurs Wnsa 2
-93.3442
Jurs Wnsa 3
-15.7462
Jurs Wpsa 1
14.1257
Jurs Wpsa 3
1.45813
Num Pi Bonds
0
Tcm Name En
Lemonlike Citrus Root;CIimbing GroundseI;Lemonlike Citrus Leaf
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
1.252
Admet Ext Ppb
-7.06359
Drug Likeness
0.665
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
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.02094
Shadow Xyfrac
0.6692
Shadow Xzfrac
0.8
Shadow Yzfrac
0.77419
Strain Energy
15.64
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
152.047
Molecular Sasa
317.075
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9674
Shadow Ylength
6.09977
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CC(=O)O)O
Molecular Savol
281.164
Molecule Weight
151.15
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.6791
Admet Solubility
-0.94
Canonical Smiles
C1=CC(=CC=C1CC(=O)O)O
Herb Alias Names
4-hydroxyphenylacetic acid156-38-72-(4-hydroxyphenyl)acetic acidp-hydroxyphenylacetic acid(4-Hydroxyphenyl)acetic acidbenzeneacetic acid, 4-hydroxy-4-Hydroxybenzeneacetic acid4-hydroxyphenylacetate(p-Hydroxyphenyl)acetic acidParahydroxy phenylacetic acid
Minimized Energy
1.15
Molecular Weight
152.050
Molecular Volume
114.9
Molecular Weight
152.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.347
Admet Ext Hepatotoxic
-3.66594
Admet Unknown Alog P98
0
Molecular Surface Area
156.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.361
Admet Ext Ppb Applicability#Md
6.91503
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5831
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.366
Admet Ext Hepatotoxic Applicability#Md
6.71459
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.046525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998813
Quantitative Estimate Of Drug Likeness（Qed）
0.665