Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 13Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18703
- Core Entity Id
- 23967
- Source Entity Count
- 1
- Preferred Name
- Ethylcinnamate
- Name En
- Pubchem Id
- 5284656
- Smiles Canonical
- CCOC(=O)/C=C/c1ccccc1
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.2150
- Inchikey
- KBEBGUQPQBELIU-CMDGGOBGSA-N
- Inchi
- InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
- Isomeric Smiles
- CCOC(=O)/C=C/C1=CC=CC=C1
- Cas Id
- 103-36-6
- Ob Score
- 20.5419
- Mol Logp
- 2.2629
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5210
- Polar Surface Area
- 26.3000
- Molecular Volume
- 144.0500
- Alogp
- 2.5010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-Ethyl Cinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-Ethyl Cinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-Ethyl cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-Ethyl cinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z)-ethyl cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-ethyl cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethylcinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethylcinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethylcinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-ethyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-ethyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-phenylacrylic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Ethyl 3-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Ethyl 3-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4192-77-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4192-77-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4610-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4610-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CIS-ETHYL CINNAMATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIS-ETHYL CINNAMATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL CINNAMATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL CINNAMATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl (E)-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl (E)-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl cinnamate, (Z)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl cinnamate, trans
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl cinnamate, trans
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylcinnamoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylcinnamoate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate)
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Ethyl Cinnamate (contains up to 10per cent Ethyl dihydrocinnamate)
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Ethyl Cinnamate (contains up to 10per cent Ethyl dihydrocinnamate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl cinnamate (cis)
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Ethyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Ethyl cinnamate
Role
alias
Source
itcmdb_public
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
Name
(E)-3-phenylacrylic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
112372_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, ethyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenoic acid, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-acrylic acid, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
96350_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
?ethylcinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00667
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS224200
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1238804
Role
alias
Source
TCMBank
Preferred
No
Name
C06359
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-104-6
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl (2E)-3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 3-phenylpropenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl benzylideneacetate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl beta-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl cinnamate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl trans-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2430
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8
Role
alias
Source
TCMBank
Preferred
No
Name
NSC6773
Role
alias
Source
TCMBank
Preferred
No
Name
W243000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W243019_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 2OV1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00896133
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl (2E)-3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
山奈;肉桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN NAI;ROU GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga ResurrectionI iIy ;Cassiabarktree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-Ethyl CinnamateEthyl cinnamate丁香Eugenia caryopyhllata(E)-ethyl cinnamate(Z)-3-phenylacrylic acid ethyl ester(Z)-3-phenylprop-2-enoic acid ethyl ester(Z)-Ethyl 3-phenylacrylate103-36-64192-77-24610-69-9CIS-ETHYL CINNAMATECinnamic acid ethyl esterCinnamic acid, ethyl esterEthyl (E)-cinnamateEthyl 3-phenylacrylateEthyl cinnamate, (Z)Ethyl cinnamate, transEthylcinnamoatecis-Ethyl Cinnamate (contains up to 10% Ethyl dihydrocinnamate)cis-Ethyl Cinnamate (contains up to 10per cent Ethyl dihydrocinnamate)ethyl (E)-3-phenylprop-2-enoateethyl (Z)-3-phenylprop-2-enoateethyl cinnamate (cis)trans-Ethyl cinnamate17.温里药(11-13)interior-warming medicinal(E)-3-phenylacrylic acid ethyl ester(E)-3-phenylprop-2-enoic acid ethyl ester112372_ALDRICH2-Propenoic acid, 3-phenyl-, ethyl ester2-Propenoic acid, 3-phenyl-, ethyl ester, (E)-3-Phenyl-2-propenoic acid, ethyl ester3-Phenyl-acrylic acid, ethyl ester3-phenylprop-2-enoic acid ethyl ester96350_FLUKA?ethylcinnamateAI3-00667AIDS224200BRN 1238804C06359EINECS 203-104-6Ethyl (2E)-3-phenyl-2-propenoateEthyl 3-phenyl-2-propenoateEthyl 3-phenylpropenoateEthyl benzylideneacetateEthyl beta-phenylacrylateEthyl cinnamate (natural)Ethyl trans-cinnamateFEMA No. 2430InChI=1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8NSC6773W243000_ALDRICHW243019_ALDRICHWLN: 2OV1U1RZINC00896133ethyl (2E)-3-phenylacrylateethyl 3-phenylprop-2-enoate山奈;肉桂SHAN NAI;ROU GUIGaIanga ResurrectionI iIy ;Cassiabarktree
Cross References
Trusted external identifiers retained for this final record.
Cas
103-36-6
Herb
HBIN025903HBIN048888
Npass
NPC152826NPC167577
Tcmid
334147429
Tcmsp
MOL002834MOL010957
Sym Map
SMIT05009SMIT11920
Tcm Id
19255
Pub Chem
5284656637758
Tcmbank
TCMBANKIN000784TCMBANKIN033061TCMBANKIN001063TCMBANKIN055927
Etcm Ingredient
(Z)-Ethyl cinnamate
Itcmdb Generated
ITX-INGREDIENT-75960A22743CITX-INGREDIENT-8EB61AA03CA2ITX-INGREDIENT-968D21139FAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
2.47085
Jy
2.56018
Bic
0.7259
Cic
0.67345
Phi
3.92517
Sic
0.818
Log D
2.501
Sc 0
13
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
2.501
Chi 0
9.51866
Chi 1
6.32569
Chi 2
4.97523
In Ch I
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8-
Mol Wt
176.215
Pmi X
22.2069
Cas Id
103-36-6
Energy
14.01
Sc 3 C
2
Sc 3 P
16
Smiles
C(OC([H])([H])C([H])([H])[H])(=O)\C([H])=C([H])\c1c([H])c([H])c([H])c([H])c1[H]CCOC(=O)C=CC1=CC=CC=C1
Zagreb
56
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
3.57393
Chi V 0
7.56505
Chi V 1
4.22539
Chi V 2
2.49606
C Count
11
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.6875
Mol Log P
2.2629
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
52.652
Chi 3 Ch
0
Dipole X
3.86673
Dipole Y
-1.06347
Dipole Z
-0.0001
Iac Mean
1.32092
In Ch Ikey
KBEBGUQPQBELIU-CMDGGOBGSA-NKBEBGUQPQBELIU-HJWRWDBZSA-N
Is Chiral
0
Ob Score
20.5418711120.54237.2829269637.28292737.283
Suppress
0
Tcm Name
丁香
Admet Bbb
0.204
Chi V 3 C
0.14433
Chi V 3 P
1.49803
Es Sum D O
10.907
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
33.0231
Jurs Rasa
0.83049
Jurs Rncg
0.31763
Jurs Rncs
5.58152
Jurs Rpcg
0.81448
Jurs Rpcs
6.68842
Jurs Rpsa
0.1695
Jurs Sasa
363.237
Jurs Tasa
301.666
Jurs Tpsa
61.5707
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.3296
Shadow Xz
37.335
Shadow Yz
16.1384
Shadow Nu
3.90202
Tcm Name2
SHAN NAI;ROU GUI
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Ethyl cinnamate.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.01031
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
4.737
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.67628
Kappa 2 Am
5.27344
Kappa 3 Am
3.67089
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
9.627
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.995
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.163
Es Sum Dss C
-0.3
Es Sum S Ch3
1.785
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-253.101
Jurs Dpsa 3
32.3511
Jurs Fnsa 1
0.84839
Jurs Fnsa 2
-0.8357
Jurs Fnsa 3
-0.07803
Jurs Fpsa 1
0.1516
Jurs Fpsa 2
0.0531
Jurs Fpsa 3
0.01103
Jurs Pnsa 1
308.169
Jurs Pnsa 2
-303.555
Jurs Pnsa 3
-28.3413
Jurs Ppsa 1
55.068
Jurs Ppsa 3
4.00978
Jurs Wnsa 1
111.938
Jurs Wnsa 2
-110.262
Jurs Wnsa 3
-10.2946
Jurs Wpsa 1
20.0027
Jurs Wpsa 3
1.4565
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata
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
0.414
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
2.502
Admet Ext Ppb
3.06986
Drug Likeness
0.521
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
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.85802
Shadow Xyfrac
0.67117
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.76388
Strain Energy
15.47
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
176.084
Molecular Sasa
377.09
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2682
Shadow Ylength
6.21312
Shadow Zlength
3.40033
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCOC(=O)/C=C/C1=CC=CC=C1CCOC(=O)/C=C\C1=CC=CC=C1
Molecular Savol
332.455
Molecule Weight
176.23
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.98333
Admet Solubility
-2.827
Canonical Smiles
CCOC(=O)C=CC1=CC=CC=C1
Herb Alias Names
ETHYL CINNAMATE103-36-64192-77-2Ethyl 3-phenylacrylateCinnamic acid ethyl ester(E)-ethyl cinnamateEthylcinnamoateCinnamic acid, ethyl esterethyl (E)-3-phenylprop-2-enoate
Minimized Energy
-1.46
Molecular Weight
176.080
Molecular Volume
144.05
Molecular Weight
176.21176.212
Num Macro Chains
0
Molecular Formula
C11H12O2
Molecular Formula
C11H12O2
Molecular Formula
C11H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.004
Admet Ext Hepatotoxic
-9.90895
Admet Unknown Alog P98
0
Molecular Surface Area
199.13
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
0.131
Admet Ext Ppb Applicability#Md
10.0998
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3271
Admet Ext Ppb Applicability#Mdpvalue
0.879288
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
8.56755
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011838
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.673563
Quantitative Estimate Of Drug Likeness（Qed）
0.521