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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3285
- Core Entity Id
- 6838
- Source Entity Count
- 1
- Preferred Name
- 3,4,5-trimethoxycinnamic acid
- Name En
- Pubchem Id
- 735755
- Smiles Canonical
- COc1cc(/C=C\C(=O)O)cc(OC)c1OC
- Molecular Formula
- C12H14O5
- Molecular Weight
- 238.2390
- Inchikey
- YTFVRYKNXDADBI-SNAWJCMRSA-N
- Inchi
- InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
- 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
- 188.9900
- Alogp
- 1.8780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,5-Trimethoxy Cin- Namic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-Trimethoxy cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-Trimethoxy cinnamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,5-trimethoxycinnamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-trimethoxycinnamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
20329-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20329-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxyphenylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethoxyphenylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4,5-trimethoxyphenyl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-50-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 66175
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 66175
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylsinapic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylsinapic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SINAPIC ACID METHYL ETHER
Role
alias
Source
HERB_v2
Preferred
No
Name
SINAPIC ACID METHYL ETHER
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMCA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-trimethoxyl-cinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,4,5-Trimethoxy Cin- Namic Acid3,4,5-Trimethoxy cinnamic acid远志YUAN ZHIThinleaf Milkwort(E)-3-(3,4,5-trimethoxyphenyl)acrylic acid(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid20329-98-03,4,5-Trimethoxyphenylacrylic acid3-(3,4,5-trimethoxyphenyl)acrylic acid90-50-6NSC 66175O-Methylsinapic acidSINAPIC ACID METHYL ETHERTMCA3,4,5-trimethoxyl-cinnamic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007295
Npass
NPC310373
Tcmid
2188640892
Sym Map
SMIT20969
Pub Chem
735755
Tcmbank
TCMBANKIN054103TCMBANKIN061772TCMBANKIN020337TCMBANKIN030135
Etcm Ingredient
3,4,5-Trimethoxy cinnamic acid
Itcmdb Generated
ITX-INGREDIENT-B1E0A7A89019ITX-INGREDIENT-E27FD77C07F0ITX-INGREDIENT-E7461395C557ITX-INGREDIENT-390656EFD817ITX-INGREDIENT-1BAC676B8806
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.17512
Jx
3.06047
Jy
3.26925
Bic
0.712
Cic
0.91233
Phi
4.98845
Sic
0.77679
Log D
0.421
Sc 0
17
Sc 1
17
Sc 2
22
Type
Blood ingredients
Alog P
1.878
Chi 0
12.8365
Chi 1
8.11692
Chi 2
6.71738
In Ch I
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Mol Wt
238.239
Pmi X
99.7695
Energy
38.76
Sc 3 C
5
Sc 3 P
27
Smiles
C([H])([H])([H])Oc1c(OC([H])([H])[H])c([H])c(\C([H])=C([H])/C(=O)O[H])c([H])c1OC([H])([H])[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.08178
Chi 3 P
5.15558
Chi V 0
9.8896
Chi V 1
4.83023
Chi V 2
3.13024
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
Version
v2
Alog P Mr
62.524
Chi 3 Ch
0
Dipole X
-1.39866
Dipole Y
-1.38061
Dipole Z
0.0006
Iac Mean
1.47251
In Ch Ikey
YTFVRYKNXDADBI-SNAWJCMRSA-N
Is Chiral
0
Suppress
0
Tcm Name
远志
Admet Bbb
-0.601
Chi V 3 C
0.31781
Chi V 3 P
2.10541
Es Sum D O
10.43
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
0.70088
Jurs Rncg
0.19923
Jurs Rncs
1.8786
Jurs Rpcg
0.36614
Jurs Rpcs
3.53734
Jurs Rpsa
0.29911
Jurs Sasa
415.588
Jurs Tasa
291.281
Jurs Tpsa
124.307
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
70.753
Shadow Xz
35.7526
Shadow Yz
27.4665
Shadow Nu
3.76151
Tcm Name2
YUAN ZHI
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8596.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.96527
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
8.554
Es Sum Ss O
15.428
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
3.334
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.095
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.493
Es Sum Dss C
-1.015
Es Sum S Ch3
4.51
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
70.8457
Jurs Dpsa 3
51.7375
Jurs Fnsa 1
0.41476
Jurs Fnsa 2
-0.72128
Jurs Fnsa 3
-0.09241
Jurs Fpsa 1
0.58523
Jurs Fpsa 2
0.45185
Jurs Fpsa 3
0.03208
Jurs Pnsa 1
172.371
Jurs Pnsa 2
-299.753
Jurs Pnsa 3
-38.4019
Jurs Ppsa 1
243.217
Jurs Ppsa 3
13.3356
Jurs Wnsa 1
71.6354
Jurs Wnsa 2
-124.574
Jurs Wnsa 3
-15.9594
Jurs Wpsa 1
101.078
Jurs Wpsa 3
5.5421
Num Pi Bonds
0
Tcm Name En
Thinleaf Milkwort
Level1 Name
10.安神药(9-9)
Level2 Name
2.养心安神药(6-6)
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
0.816539
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
2.3296
Shadow Xyfrac
0.55203
Shadow Xzfrac
0.8188
Shadow Yzfrac
0.8061
Strain Energy
23.06
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
12.8158
Shadow Ylength
10.0007
Shadow Zlength
3.40708
Level1 Name En
tranquillizing medicinal
Level2 Name En
heart-nourishing tranquillizing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O
Molecular Savol
382.712
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.43603
Admet Solubility
-2.276
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)O
Herb Alias Names
90-50-620329-98-0O-Methylsinapic acid(E)-3-(3,4,5-trimethoxyphenyl)acrylic acidSINAPIC ACID METHYL ETHER3,4,5-Trimethoxyphenylacrylic acid3-(3,4,5-trimethoxyphenyl)acrylic acid(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acidNSC 66175
Minimized Energy
15.7
Molecular Weight
238.080
Molecular Volume
188.99
Molecular Weight
238.237
Molecule Formula
C12H14O5
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
-2.757
Admet Ext Hepatotoxic
-4.20348
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)
0.019
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