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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 675
- Core Entity Id
- 3942
- Source Entity Count
- 1
- Preferred Name
- 2,4,5-trimethoxycinnamicacid
- Name En
- Pubchem Id
- 688363
- Smiles Canonical
- COC1=CC(=C(C=C1C=CC(=O)O)OC)OC
- Molecular Formula
- C12H14O5
- Molecular Weight
- 238.2390
- Inchikey
- XCEGAEUDHJEYRY-SNAWJCMRSA-N
- Inchi
- InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+
- Isomeric Smiles
- COC1=CC(=C(C=C1/C=C/C(=O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8102
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7920
- Polar Surface Area
- 64.9900
- Molecular Volume
- 188.6400
- Alogp
- 1.8780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,5-Trimethoxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,5-trimethoxycinnamicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,5-trimethoxycinnamicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
扇山姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN SHAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flabellate Galangal*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(2,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-Trimethoxycinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-Trimethoxycinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
24160-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
24160-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4,5-Trimethoxyphenyl)acrylic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4,5-Trimethoxyphenyl)acrylic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
73490-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
73490-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, 2,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, 2,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 89300
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 89300
Role
alias
Source
HERB_v2
Preferred
No
Name
TMCA (2,4,5-Trimethoxy-cinnamic Acid)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,4,5-Trimethoxycinnamic acid扇山姜SHAN SHAN JIANGFlabellate Galangal*(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid(E)-3-(2,4,5-trimethoxyphenyl)acrylic acid(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-24160-53-03-(2,4,5-Trimethoxyphenyl)acrylic Acid73490-49-0Cinnamic acid, 2,4,5-trimethoxy-NSC 89300TMCA (2,4,5-Trimethoxy-cinnamic Acid)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004234
Npass
NPC227757
Tcmid
21885
Pub Chem
688363
Tcmbank
TCMBANKIN005233TCMBANKIN014112TCMBANKIN027139
Etcm Ingredient
TMCA (2,4,5-Trimethoxy-cinnamic Acid)
Itcmdb Generated
ITX-INGREDIENT-A2EC04DBA32AITX-INGREDIENT-253387E87030ITX-INGREDIENT-9E60E1843C82
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01307
Jx
3.07414
Jy
3.28172
Bic
0.67566
Cic
1.07439
Phi
4.98845
Sic
0.73714
Log D
0.421
Sc 0
17
Sc 1
17
Sc 2
22
Alog P
1.878
Chi 0
12.8365
Chi 1
8.11692
Chi 2
6.70766
In Ch I
InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+
Mol Wt
238.239
Pmi X
104.875
Energy
19.46
Sc 3 C
5
Sc 3 P
27
Smiles
COC1=CC(=C(C=C1C=CC(=O)O)OC)OC
Zagreb
78
37 Flag
37
Chi 3 C
1.07491
Chi 3 P
5.23227
Chi V 0
9.8896
Chi V 1
4.83023
Chi V 2
3.12071
C Count
12
Kappa 1
15.0588
Kappa 2
7.43801
Kappa 3
4.30178
Mol Log P
1.8102
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
62.524
Chi 3 Ch
0
Dipole X
0.61847
Dipole Y
-0.11287
Dipole Z
0.00015
Iac Mean
1.47251
In Ch Ikey
XCEGAEUDHJEYRY-SNAWJCMRSA-N
Is Chiral
0
Tcm Name
扇山姜
Admet Bbb
-0.601
Chi V 3 C
0.31281
Chi V 3 P
2.14136
Es Sum D O
10.466
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
45.6479
Jurs Rasa
0.63708
Jurs Rncg
0.20542
Jurs Rncs
3.34562
Jurs Rpcg
0.38843
Jurs Rpcs
3.65889
Jurs Rpsa
0.36291
Jurs Sasa
426.882
Jurs Tasa
271.959
Jurs Tpsa
154.924
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
70.5898
Shadow Xz
35.2811
Shadow Yz
27.7269
Shadow Nu
3.69722
Tcm Name2
SHAN SHAN JIANG
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/21901.mol2
Reference
4614
Chi V 3 Ch
0
Dipole Mag
0.62868
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
8.582
Es Sum Ss O
15.375
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5346
Kappa 2 Am
6.26567
Kappa 3 Am
3.46851
Num Hdonors
1
Num Chains
5
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
3.289
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.155
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.465
Es Sum Dss C
-1.027
Es Sum S Ch3
4.526
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
66.314
Jurs Dpsa 3
59.3991
Jurs Fnsa 1
0.42232
Jurs Fnsa 2
-0.71671
Jurs Fnsa 3
-0.10948
Jurs Fpsa 1
0.57767
Jurs Fpsa 2
0.42042
Jurs Fpsa 3
0.02966
Jurs Pnsa 1
180.284
Jurs Pnsa 2
-305.95
Jurs Pnsa 3
-46.7343
Jurs Ppsa 1
246.598
Jurs Ppsa 3
12.6648
Jurs Wnsa 1
76.9602
Jurs Wnsa 2
-130.605
Jurs Wnsa 3
-19.9501
Jurs Wpsa 1
105.268
Jurs Wpsa 3
5.40638
Num Pi Bonds
0
Tcm Name En
Flabellate Galangal*
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
64.906
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
3
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
5
Num H Donors
1
Admet Alog P98
1.878
Admet Ext Ppb
-0.622875
Drug Likeness
0.792
Es Count Aa Ch
2
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
2
Es Count Dss C
1
Es Count S Ch3
3
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
14
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.46147
Shadow Xyfrac
0.56158
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.81555
Strain Energy
17.31
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
238.084
Molecular Sasa
434.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5712
Shadow Ylength
9.99877
Shadow Zlength
3.40017
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C(C=C1/C=C/C(=O)O)OC)OC
Molecular Savol
382.712
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.57554
Admet Solubility
-2.275
Canonical Smiles
COC1=CC(=C(C=C1C=CC(=O)O)OC)OC
Herb Alias Names
2,4,5-Trimethoxycinnamic acid24160-53-03-(2,4,5-Trimethoxyphenyl)acrylic Acid(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid73490-49-0Cinnamic acid, 2,4,5-trimethoxy-NSC 89300(E)-3-(2,4,5-trimethoxyphenyl)acrylic acid2-Propenoic acid, 3-(2,4,5-trimethoxyphenyl)-
Minimized Energy
2.15
Molecular Weight
238.080
Molecular Volume
188.64
Molecular Weight
238.24 g/mol
Num Macro Chains
0
Molecular Formula
C12H14O5
Molecular Formula
C12H14O5
Molecular Formula
C12H14O5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.762
Admet Ext Hepatotoxic
-4.38936
Admet Unknown Alog P98
0
Molecular Surface Area
264.54
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
9.33943
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4905
Admet Ext Ppb Applicability#Mdpvalue
0.987217
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
9.29775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.314516
Quantitative Estimate Of Drug Likeness（Qed）
0.792