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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3074
- Core Entity Id
- 6605
- Source Entity Count
- 1
- Preferred Name
- 3-(2-hydroxy-4-methoxy-phenyl)acrylic acid
- Name En
- Pubchem Id
- 12840862
- Smiles Canonical
- COC1=CC(=C(C=C1)C=CC(=O)O)O
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- IKNVEOZIOFMENG-HWKANZROSA-N
- Inchi
- InChI=1S/C10H10O4/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
- Isomeric Smiles
- COC1=CC(=C(C=C1)/C=C/C(=O)O)O
- Cas Id
- 16202-50-9
- Ob Score
- 104.7920
- Mol Logp
- 1.4986
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7150
- Polar Surface Area
- 66.7600
- Molecular Volume
- 148.5100
- Alogp
- 1.6690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(2-Hydroxy-4-Methoxy-Phenyl)Acrylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(2-Hydroxy-4-Methoxy-Phenyl)Acrylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(2-hydroxy-4-methoxy-phenyl)acrylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2-hydroxy-4-methoxy-phenyl)acrylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2-hydroxy-4-methoxy-phenyl)acrylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-3-(2-Hydroxy-4-methoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-Hydroxy-4-methoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(2-hydroxy-4-methoxy-phenyl)acrylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-2-hydroxy-4-methoxy cinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e)-2-hydroxy-4-methoxy cinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(2-hydroxy-4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(2-hydroxy-4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-Hydroxy-4-methoxy-phenyl)-acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-Hydroxy-4-methoxy-phenyl)-acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxy-4-methoxy-phenyl)prop-2-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
38489-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
38489-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006280826
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006280826
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0369016
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0369016
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801349285
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801349285
Role
alias
Source
itcmdb_public
Preferred
No
Name
EN300-1829032
Role
alias
Source
HERB_v2
Preferred
No
Name
EN300-1829032
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL766042
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL766042
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-o-hydroxy-p-methoxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(2-Hydroxy-4-methoxyphenyl)acrylic acid(E)-3-(2-hydroxy-4-methoxy-phenyl)acrylic acid(E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoic acid(e)-2-hydroxy-4-methoxy cinnamic acid2-Propenoic acid, 3-(2-hydroxy-4-methoxyphenyl)-3-(2-Hydroxy-4-methoxy-phenyl)-acrylic acid3-(2-hydroxy-4-methoxy-phenyl)prop-2-enoic acid38489-77-9AKOS006280826CS-0369016DTXSID801349285EN300-1829032SCHEMBL766042trans-o-hydroxy-p-methoxycinnamic acid刘寄奴Herba Artemisiae Anomalae8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
16202-50-9
Herb
HBIN007043
Npass
NPC149132
Tcmsp
MOL012087
Sym Map
SMIT12893
Pub Chem
12840862
Tcmbank
TCMBANKIN010532TCMBANKIN009814
Etcm Ingredient
trans-o-hydroxy-p-methoxycinnamic acid
Itcmdb Generated
ITX-INGREDIENT-3D1E95AC350FITX-INGREDIENT-ED8B9845CCF8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.83905
Jy
2.97696
Bic
0.79539
Cic
0.42857
Phi
3.52819
Sic
0.88743
Log D
0.209
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
1.669
Chi 0
10.552
Chi 1
6.63022
Chi 2
5.79588
In Ch I
InChI=1S/C10H10O4/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Mol Wt
194.186
Pmi X
38.3712
Cas Id
16202-50-9
Energy
15.02
Sc 3 C
4
Sc 3 P
20
Smiles
COC1=CC(=C(C=C1)C=CC(=O)O)O
Zagreb
64
37 Flag
37
Chi 3 C
1.01474
Chi 3 P
4.14772
Chi V 0
7.59767
Chi V 1
3.91242
Chi V 2
2.59631
C Count
10
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.96
Mol Log P
1.4986
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.292
Chi 3 Ch
0
Dipole X
1.53262
Dipole Y
-1.27385
Dipole Z
-0.00016
Iac Mean
1.48335
In Ch Ikey
IKNVEOZIOFMENG-HWKANZROSA-N
Is Chiral
0
Ob Score
104.792104.792451104.7924514
Suppress
0
Tcm Name
刘寄奴
Admet Bbb
-0.712
Chi V 3 C
0.26862
Chi V 3 P
1.64307
Es Sum D O
10.213
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
1
Iac Total
35.6005
Jurs Rasa
0.51683
Jurs Rncg
0.25232
Jurs Rncs
11.6252
Jurs Rpcg
0.56645
Jurs Rpcs
5.47256
Jurs Rpsa
0.48316
Jurs Sasa
366.38
Jurs Tasa
189.357
Jurs Tpsa
177.023
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.1696
Shadow Xz
35.8497
Shadow Yz
18.8976
Shadow Nu
3.77926
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/trans-o-hydroxy-p-methoxycinnamic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.99289
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
17.784
Es Sum Ss O
4.875
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5899
Kappa 2 Am
4.6643
Kappa 3 Am
3.066
Num Hdonors
2
Num Chains
4
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
4.635
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.276
Es Sum Dss C
-1.056
Es Sum S Ch3
1.487
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.761
Jurs Dpsa 3
63.4876
Jurs Fnsa 1
0.69346
Jurs Fnsa 2
-0.98994
Jurs Fnsa 3
-0.1549
Jurs Fpsa 1
0.30653
Jurs Fpsa 2
0.15298
Jurs Fpsa 3
0.01839
Jurs Pnsa 1
254.07
Jurs Pnsa 2
-362.693
Jurs Pnsa 3
-56.7494
Jurs Ppsa 1
112.31
Jurs Ppsa 3
6.73823
Jurs Wnsa 1
93.0862
Jurs Wnsa 2
-132.884
Jurs Wnsa 3
-20.7918
Jurs Wpsa 1
41.148
Jurs Wpsa 3
2.46875
Num Pi Bonds
0
Tcm Name En
Herba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
67.861
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
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
4
Num H Donors
2
Admet Alog P98
1.669
Admet Ext Ppb
-2.40524
Drug Likeness
0.715
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
14
Rad Of Gyration
2.46201
Shadow Xyfrac
0.61538
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.76876
Strain Energy
16.69
Es Count Ss Ch2
0
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
194.058
Molecular Sasa
371.581
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.85
Shadow Ylength
7.22961
Shadow Zlength
3.40013
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C(C=C1)/C=C/C(=O)O)O
Molecular Savol
330.208
Molecule Weight
194.2
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.28837
Admet Solubility
-1.584
Canonical Smiles
COC1=CC(=C(C=C1)C=CC(=O)O)O
Herb Alias Names
(E)-3-(2-Hydroxy-4-methoxyphenyl)acrylic acid3-(2-Hydroxy-4-methoxy-phenyl)-acrylic acid38489-77-92-Propenoic acid, 3-(2-hydroxy-4-methoxyphenyl)-SCHEMBL766042DTXSID801349285AKOS006280826(e)-2-hydroxy-4-methoxy cinnamic acidCS-0369016EN300-1829032
Minimized Energy
-1.67
Molecular Weight
194.060
Molecular Volume
148.51
Molecular Weight
194.18
Num Macro Chains
0
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.106
Admet Ext Hepatotoxic
-2.94782
Admet Unknown Alog P98
0
Molecular Surface Area
205.11
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
11.9462
Fda Maximum Daily Dose (Fdamdd)
0.139
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6154
Admet Ext Ppb Applicability#Mdpvalue
0.106551
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
10.7093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.044022
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014987
Quantitative Estimate Of Drug Likeness（Qed）
0.715