Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14524
- Core Entity Id
- 19309
- Source Entity Count
- 1
- Preferred Name
- Methylcinnamate
- Name En
- Pubchem Id
- 637520
- Smiles Canonical
- COC(=O)C=CC1=CC=CC=C1
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- CCRCUPLGCSFEDV-BQYQJAHWSA-N
- Inchi
- InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
- Isomeric Smiles
- COC(=O)/C=C/C1=CC=CC=C1
- Cas Id
- Ob Score
- 18.4170
- Mol Logp
- 1.8728
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4900
- Polar Surface Area
- 26.3000
- Molecular Volume
- 130.3300
- Alogp
- 2.1530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (Z)-Cinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylcinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cinnamic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl (Z)-Cinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (Z)-cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl (z)-cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl (z)-cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylcinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylcinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylcinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylcinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl cinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大良姜;高良姜;罗勒;松蕈;大草蔻;罗勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Galanga Galangal;Basil;Lesser Galangal ;Pine Mushroom;Beautiful Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylacrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Methyl 3-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Methyl 3-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Methyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Methyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
103-26-4
Role
alias
Source
HERB_v2
Preferred
No
Name
103-26-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1754-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1754-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
19713-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19713-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C8O8SZU001
Role
alias
Source
itcmdb_public
Preferred
No
Name
C8O8SZU001
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (E)-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (E)-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-phenylpropenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-phenylpropenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cinnamate, (Z)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl cinnamate, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cinnamate, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cinnamylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cinnamylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-3-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-3-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl trans-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl trans-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C8O8SZU001
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C8O8SZU001
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Methyl 3-phenyl-2-propenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Methyl 3-phenyl-2-propenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenoic acid, 3-phenyl-, methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cinnamic Acid Methyl EsterMethyl (Z)-Cinnamatemethyl cinnamate大良姜;高良姜;罗勒;松蕈;大草蔻;罗勒DA LIANG JIANGGalanga Galangal;Basil;Lesser Galangal ;Pine Mushroom;Beautiful Galangal(Z)-3-phenylacrylic acid methyl ester(Z)-3-phenylprop-2-enoic acid methyl ester(Z)-Methyl 3-phenylacrylate(Z)-Methyl cinnamate103-26-41754-62-719713-73-6C8O8SZU001Methyl (E)-3-phenylprop-2-enoateMethyl (E)-cinnamateMethyl 3-phenylacrylateMethyl 3-phenylpropenoateMethyl cinnamate, (Z)Methyl cinnamate, (Z)-Methyl cinnamylateMethyl cis-3-phenylacrylateMethyl cis-cinnamateMethyl trans-cinnamateUNII-C8O8SZU001cis-Methyl 3-phenyl-2-propenoatemethyl (Z)-3-phenylprop-2-enoate2-propenoic acid, 3-phenyl-, methyl ester花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1754-62-7
Herb
HBIN020659HBIN035142HBIN035468
Npass
NPC3672
Tcmid
14238334013381638560388527429
Tcmsp
MOL000249MOL010563
Sym Map
SMIT01036SMIT11592SMIT22962
Tcm Id
2691
Pub Chem
6375206428458
Tcmbank
TCMBANKIN051746TCMBANKIN061396TCMBANKIN008800
Etcm Ingredient
methyl cinnamate
Itcmdb Generated
ITX-INGREDIENT-1C34C3ADB7F4ITX-INGREDIENT-58E367F420B9ITX-INGREDIENT-A93028836D2FITX-INGREDIENT-DA7B070E4F3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.57067
Jy
2.65978
Bic
0.69857
Cic
0.72957
Phi
3.23082
Sic
0.79649
Log D
2.153
Sc 0
12
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
2.153
Chi 0
8.81155
Chi 1
5.82569
Chi 2
4.5948
In Ch I
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7-
Mol Wt
162.188
Pmi X
19.5834
Energy
14.32
Sc 3 C
2
Sc 3 P
15
Smiles
COC(=O)C=CC1=CC=CC=C1c1([H])c(\C([H])=C([H])\C(=O)OC([H])([H])[H])c([H])c([H])c([H])c1[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
3.48938
Chi V 0
6.85794
Chi V 1
3.63786
Chi V 2
2.26717
C Count
10
Kappa 1
10.0833
Kappa 2
5.61224
Kappa 3
4
Mol Log P
1.8728
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
47.904
Chi 3 Ch
0
Dipole X
0.98939
Dipole Y
-4.11552
Dipole Z
-0.00002
Iac Mean
1.34858
In Ch Ikey
CCRCUPLGCSFEDV-BQYQJAHWSA-NCCRCUPLGCSFEDV-FPLPWBNLSA-N
Is Chiral
0
Ob Score
18.41718.4174712337.20437.20403137.20403121
Suppress
0
Tcm Name
大良姜;高良姜;罗勒;松蕈;大草蔻;罗勒
Admet Bbb
0.096
Chi V 3 C
0.14433
Chi V 3 P
1.41262
Es Sum D O
10.676
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
29.6689
Jurs Rasa
0.79913
Jurs Rncg
0.33356
Jurs Rncs
8.00569
Jurs Rpcg
0.83401
Jurs Rpcs
7.05026
Jurs Rpsa
0.20086
Jurs Sasa
337.597
Jurs Tasa
269.785
Jurs Tpsa
67.8124
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.4557
Shadow Xz
34.225
Shadow Yz
16.0302
Shadow Nu
3.57209
Tcm Name2
DA LIANG JIANG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5562.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.23277
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
0
Es Sum Ss O
4.446
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.68442
Kappa 2 Am
4.4643
Kappa 3 Am
3.03241
Num Hdonors
0
Num Chains
2
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
9.585
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.988
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.112
Es Sum Dss C
-0.335
Es Sum S Ch3
1.358
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-154.52
Jurs Dpsa 3
33.0832
Jurs Fnsa 1
0.72885
Jurs Fnsa 2
-0.69037
Jurs Fnsa 3
-0.08159
Jurs Fpsa 1
0.27114
Jurs Fpsa 2
0.09267
Jurs Fpsa 3
0.0164
Jurs Pnsa 1
246.059
Jurs Pnsa 2
-233.066
Jurs Pnsa 3
-27.5433
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
5.53993
Jurs Wnsa 1
83.0687
Jurs Wnsa 2
-78.6825
Jurs Wnsa 3
-9.29854
Jurs Wpsa 1
30.9031
Jurs Wpsa 3
1.87026
Num Pi Bonds
0
Tcm Name En
Galanga Galangal;Basil;Lesser Galangal ;Pine Mushroom;Beautiful Galangal
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
0
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
2
Num H Donors
0
Admet Alog P98
2.153
Admet Ext Ppb
2.06173
Drug Likeness
0.49
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.5739
Shadow Xyfrac
0.68217
Shadow Xzfrac
0.82877
Shadow Yzfrac
0.77419
Strain Energy
15.63
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
162.068
Molecular Sasa
352.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1455
Shadow Ylength
6.08973
Shadow Zlength
3.40008
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
COC(=O)/C=C/C1=CC=CC=C1COC(=O)/C=C\C1=CC=CC=C1
Molecular Savol
311.943
Molecule Weight
162.2
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.65346
Admet Solubility
-2.559
Canonical Smiles
COC(=O)C=CC1=CC=CC=C1
Herb Alias Names
Methyl cinnamate103-26-4Methyl trans-cinnamate1754-62-7Methyl (E)-cinnamateMethyl (E)-3-phenylprop-2-enoateMethyl 3-phenylpropenoateMethyl cinnamylateMethyl 3-phenylacrylate
Minimized Energy
-1.31
Molecular Weight
162.070
Molecular Volume
130.33
Molecular Weight
162.185162.19
Molecule Formula
C11H12O2
Num Macro Chains
0
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
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
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.722
Admet Ext Hepatotoxic
-9.45808
Admet Unknown Alog P98
0
Molecular Surface Area
182.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
10.5047
Fda Maximum Daily Dose (Fdamdd)
0.248
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6848
Admet Ext Ppb Applicability#Mdpvalue
0.733362
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
9.93333
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.103704
Quantitative Estimate Of Drug Likeness（Qed）
0.490