Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12235
- Core Entity Id
- 16767
- Source Entity Count
- 1
- Preferred Name
- Cinnamein
- Name En
- Pubchem Id
- 15558051
- Smiles Canonical
- C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
- Molecular Formula
- C16H14O2
- Molecular Weight
- 238.2860
- Inchikey
- NGHOLYJTSCBCGC-VAWYXSNFSA-N
- Inchi
- InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
- Isomeric Smiles
- C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2
- Cas Id
- 8014-16-2
- Ob Score
- 78.7950
- Mol Logp
- 3.4432
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6020
- Polar Surface Area
- 26.3000
- Molecular Volume
- 187.9600
- Alogp
- 3.7360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Cinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cinnamein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl Cinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl cinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinnamein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cinnamein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
秘鲁香胶;山茱萸;毒灰毛豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI LU XIANG JIAO;SHAN ZHU YU;DU HUI MAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peru Balmtree Resin ;Asiatic Cornelian Cherry;Toxic Tephrosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-phenylacrylic acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-Phenylacrylic acid benzyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-3-Phenylacrylic acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Benzyl 3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Benzyl 3-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
103-41-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
103-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-41-3
Role
alias
Source
TCMBank
Preferred
No
Name
103-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, phenylmethyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
234214_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-acrylic acid, benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
8014-16-2
Role
alias
Source
TCMBank
Preferred
No
Name
96370_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01268
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS224206
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL CINNAMATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl (2E)-3-phenyl-2-propenoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl (2E)-3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl .gamma.-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl .gamma.-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl 3-phenylpropenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 3-phenylpropenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl alcohol cinnamic ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol cinnamic ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl alcohol, cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl alcohol, cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol, cinnamic ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl alcohol, cinnamic ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl cis-cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl cis-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl laquo gammaRaquo -phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl laquo gammaRaquo -phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl-3-phenylpropenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylcinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylcinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzylcinnamoate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylester kyseliny skoricove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-12300
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-12300
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamein
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic acid benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic acid benzylester
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, benzyl ester, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, benzyl ester, (Z)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 203-109-3
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2142
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA 2142
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2142
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2142
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2142
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 359
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166124-01
Role
alias
Source
TCMBank
Preferred
No
Name
NGHOLYJTSCBCGC-QXMHVHEDSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NGHOLYJTSCBCGC-QXMHVHEDSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-11780
Role
alias
Source
TCMBank
Preferred
No
Name
NSC11780
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC44403
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC44403
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl 3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
W214205_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: R1U1VO1R
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: R1U1VO1R
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC01718575
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4803379
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4803379
Role
alias
Source
SymMap_v2
Preferred
No
Name
benzyl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
benzyl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
benzyl (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl (z)-cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
benzyl (z)-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl 3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamic acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzyl Cinnamate秘鲁香胶;山茱萸;毒灰毛豆BI LU XIANG JIAO;SHAN ZHU YU;DU HUI MAO DOUPeru Balmtree Resin ;Asiatic Cornelian Cherry;Toxic Tephrosia*(E)-3-phenylacrylic acid benzyl ester(E)-3-phenylprop-2-enoic acid phenylmethyl ester(Z)-3-Phenylacrylic acid benzyl ester(Z)-Benzyl 3-phenylacrylate103-41-32-Propenoic acid, 3-phenyl-, phenylmethyl ester2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2Z)-2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (E)-234214_ALDRICH3-Phenyl-2-propenoic acid phenylmethyl ester3-Phenyl-acrylic acid, benzyl ester3-phenylprop-2-enoic acid phenylmethyl ester8014-16-296370_FLUKAAI3-01268AIDS224206Benzyl (2E)-3-phenyl-2-propenoateBenzyl .gamma.-phenylacrylateBenzyl 3-phenylpropenoateBenzyl alcohol cinnamic esterBenzyl alcohol, cinnamateBenzyl alcohol, cinnamic esterBenzyl cis-cinnamateBenzyl laquo gammaRaquo -phenylacrylateBenzyl-3-phenylpropenoateBenzylcinnamateBenzylcinnamoateBenzylester kyseliny skoricove [Czech]CJ-12300Cinnamic acid benzyl esterCinnamic acid benzylesterCinnamic acid, benzyl ester, (Z)-EINECS 203-109-3FEMA 2142FEMA No. 2142HSDB 359NCGC00166124-01NGHOLYJTSCBCGC-QXMHVHEDSA-NNSC-11780NSC11780NSC44403Phenylmethyl 3-phenyl-2-propenoateW214205_ALDRICHWLN: R1U1VO1RZINC01718575ZINC4803379benzyl (2Z)-3-phenylprop-2-enoatebenzyl (E)-3-phenylprop-2-enoatebenzyl (z)-cinnamatephenylmethyl (E)-3-phenylprop-2-enoatephenylmethyl 3-phenylprop-2-enoatetrans-Cinnamic acid benzyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
8014-16-2
Herb
HBIN017861HBIN020655
Npass
NPC115295NPC119631
Tcmid
2282
Tcmsp
MOL003788
Sym Map
SMIT05807SMIT14452
Pub Chem
1555805152734697652
Tcmbank
TCMBANKIN004507TCMBANKIN005395TCMBANKIN055227
Etcm Ingredient
Benzyl cinnamate
Itcmdb Generated
ITX-INGREDIENT-111047D498A2ITX-INGREDIENT-EEFD328E815C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
1.80052
Jy
1.85758
Bic
0.55555
Cic
1.52832
Phi
4.44664
Sic
0.63348
Log D
3.736
Sc 0
18
Sc 1
19
Sc 2
23
Type
Other ingredients
Alog P
3.736
Chi 0
12.6315
Chi 1
8.84333
Chi 2
7.26794
In Ch I
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
Mol Wt
238.286
Pmi X
43.8504
Energy
26.95
Sc 3 C
3
Sc 3 P
26
Smiles
C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2c1([H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1[H]
Zagreb
84
Chi 3 C
0.69692
Chi 3 P
5.58491
Chi V 0
9.9518
Chi V 1
5.78252
Chi V 2
3.83732
Kappa 1
14.41
Kappa 2
8.22684
Kappa 3
5.68047
Mol Log P
3.443200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.516
Chi 3 Ch
0
Dipole X
0.14366
Dipole Y
-1.88598
Dipole Z
0.00032
Iac Mean
1.27178
In Ch Ikey
NGHOLYJTSCBCGC-VAWYXSNFSA-N
Is Chiral
0
Ob Score
78.79578.79524378.79524315
Suppress
0
Tcm Name
秘鲁香胶;山茱萸;毒灰毛豆
Admet Bbb
0.586
Chi V 3 C
0.26218
Chi V 3 P
2.43535
Es Sum D O
11.48
Es Sum T N
0
E Adj Equ
198.669
E Adj Mag
254.084
Hba Count
2
Hbd Count
0
Iac Total
40.697
Jurs Rasa
0.87532
Jurs Rncg
0.24423
Jurs Rncs
2.93089
Jurs Rpcg
0.75455
Jurs Rpcs
7.10753
Jurs Rpsa
0.12467
Jurs Sasa
451.969
Jurs Tasa
395.62
Jurs Tpsa
56.3495
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
73.2461
Shadow Xz
44.4536
Shadow Yz
18.8707
Shadow Nu
4.6012
Tcm Name2
BI LU XIANG JIAO;SHAN ZHU YU;DU HUI MAO DOU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/855.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
1.89143
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
5.124
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2718
Kappa 2 Am
6.52226
Kappa 3 Am
4.3094
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
19.269
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.966
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.186
Es Sum Dss C
-0.331
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-346.664
Jurs Dpsa 3
38.0855
Jurs Fnsa 1
0.8835
Jurs Fnsa 2
-1.11333
Jurs Fnsa 3
-0.0737
Jurs Fpsa 1
0.11649
Jurs Fpsa 2
0.0441
Jurs Fpsa 3
0.01056
Jurs Pnsa 1
399.317
Jurs Pnsa 2
-503.189
Jurs Pnsa 3
-33.3095
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
4.776
Jurs Wnsa 1
180.479
Jurs Wnsa 2
-227.426
Jurs Wnsa 3
-15.0549
Jurs Wpsa 1
23.7974
Jurs Wpsa 3
2.1586
Num Pi Bonds
0
Tcm Name En
Peru Balmtree Resin ;Asiatic Cornelian Cherry;Toxic Tephrosia*
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
0.304
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
3.736
Admet Ext Ppb
5.39969
Drug Likeness
0.602
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
14
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
4.14289
Shadow Xyfrac
0.65611
Shadow Xzfrac
0.83544
Shadow Yzfrac
0.77777
Strain Energy
29.2
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
238.099
Molecular Sasa
456.213
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.647
Shadow Ylength
7.13463
Shadow Zlength
3.40063
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2
Molecular Savol
404.71
Molecule Weight
238.3
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.542579
Admet Solubility
-4.215
Canonical Smiles
C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Herb Alias Names
103-41-3CinnameinBenzyl 3-phenylpropenoateCinnamic acid benzyl esterCinnamic acid, benzyl esterbenzyl (E)-3-phenylprop-2-enoateBenzylcinnamateBenzyl alcohol, cinnamic esterFEMA No. 2142
Minimized Energy
-2.25
Molecular Weight
238.100
Molecular Volume
187.96
Molecular Weight
238.28238.28 g/mol238.281
Molecule Formula
C16H14O2
Num Macro Chains
0
Molecular Formula
C16H14O2
Molecular Formula
C16H14O2
Molecular Formula
C16H14O2
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.724
Admet Ext Hepatotoxic
-12.0988
Admet Unknown Alog P98
0
Molecular Surface Area
251.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
0.108
Admet Ext Ppb Applicability#Md
9.85723
Fda Maximum Daily Dose (Fdamdd)
0.260
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.9615
Admet Ext Ppb Applicability#Mdpvalue
0.933897
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
8.56627
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.405338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.674168
Quantitative Estimate Of Drug Likeness（Qed）
0.602