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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5174
- Core Entity Id
- 8938
- Source Entity Count
- 1
- Preferred Name
- Phenylpropyl cinnamate
- Name En
- Pubchem Id
- 5320530
- Smiles Canonical
- C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.3400
- Inchikey
- LYRAHIUDQRJGGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2
- Cas Id
- 122-68-9
- Ob Score
- 70.4028
- Mol Logp
- 3.8758
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4500
- Polar Surface Area
- 26.3000
- Molecular Volume
- 214.7100
- Alogp
- 4.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Phenylpropyl 3-Phenylprop-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phenylpropyl Cinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Phenylpropyl 3-Phenylprop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenylpropyl Cinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenylpropyl cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenylpropyl cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenylpropyl cinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenylpropyl cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-3-phenylacrylic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z) Phenylpropyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z) Phenylpropyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-Phenylpropyl 3-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-3-Phenylpropyl 3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenyl-2-propenoic acid 3-phenylpropyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-3-phenyl-2-propenoic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
122-68-9
Role
alias
Source
TCMBank
Preferred
No
Name
122-68-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
122-68-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-68-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
2-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTER
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenyl-2-propenoic acid 3-phenylpropyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenyl-2-propenoic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylpropyl 3-phenyl-2-propenoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylpropyl 3-phenyl-2-propenoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenylpropyl beta-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylpropyl beta-phenylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropyl beta-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenylpropyl beta-phenylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenyl propyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenyl propyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-phenylacrylic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoic acid 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropyl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropyl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-phenylpropyl (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-phenylpropyl (Z)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenylpropyl 3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
A804946
Role
alias
Source
TCMBank
Preferred
No
Name
A804946
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O5KJG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O5KJG
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3186579
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3186579
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic acid, 3-phenylpropyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamic acid, 3-phenylpropyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic acid, 3-phenylpropyl ester (7CI,8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamic acid, 3-phenylpropyl ester (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-565-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-565-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 204-565-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-565-6
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2894
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 2894
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamyl 3-phenylpropenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinnamyl 3-phenylpropenoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydrocinnamyl 3-phenylpropenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocinnamyl 3-phenylpropenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinnamyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydrocinnamyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-3049
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-3049
Role
alias
Source
TCMBank
Preferred
No
Name
LYRAHIUDQRJGGZ-YPKPFQOOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LYRAHIUDQRJGGZ-YPKPFQOOSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenylpropyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylpropyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenylpropyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylpropyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1532424
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1532424
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1532425
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1532425
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01851016
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC20231730
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC20231730
Role
alias
Source
TCMBank
Preferred
No
Name
Zimtsaurephenylpropylester
Role
alias
Source
HERB_v2
Preferred
No
Name
Zimtsaurephenylpropylester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Phenylpropyl 3-Phenylprop-2-Enoate(E)-3-phenylacrylic acid 3-phenylpropyl ester(E)-3-phenylprop-2-enoic acid 3-phenylpropyl ester(Z) Phenylpropyl cinnamate(Z)-3-Phenylpropyl 3-phenylacrylate(Z)-3-phenyl-2-propenoic acid 3-phenylpropyl ester122-68-92-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTER3-Phenyl-2-propenoic acid 3-phenylpropyl ester3-Phenylpropyl 3-phenyl-2-propenoate3-Phenylpropyl beta-phenylacrylate3-phenyl propyl cinnamate3-phenylacrylic acid 3-phenylpropyl ester3-phenylprop-2-enoic acid 3-phenylpropyl ester3-phenylpropyl (2Z)-3-phenylprop-2-enoate3-phenylpropyl (E)-3-phenylprop-2-enoate3-phenylpropyl (Z)-3-phenylprop-2-enoateA804946AC1O5KJGCHEMBL3186579Cinnamic acid, 3-phenylpropyl esterCinnamic acid, 3-phenylpropyl ester (7CI,8CI)EINECS 204-565-6FEMA No. 2894Hydrocinnamyl 3-phenylpropenoateHydrocinnamyl cinnamateLS-3049LYRAHIUDQRJGGZ-YPKPFQOOSA-NSCHEMBL1532424SCHEMBL1532425ZINC01851016ZINC20231730Zimtsaurephenylpropylester
Cross References
Trusted external identifiers retained for this final record.
Cas
122-68-9
Herb
HBIN009472HBIN039535
Npass
NPC116779NPC44112
Tcmid
17119
Tcmsp
MOL012196
Sym Map
SMIT12988SMIT17189
Pub Chem
5320530610516435823
Tcmbank
TCMBANKIN005307TCMBANKIN010789TCMBANKIN056939
Etcm Ingredient
3-phenylpropyl 3-phenylprop-2-enoatePhenylpropyl cinnamate
Itcmdb Generated
ITX-INGREDIENT-01420C2DB8F9ITX-INGREDIENT-01C816CC78C9ITX-INGREDIENT-6523C531D53A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
1.63202
Jy
1.6794
Bic
0.58593
Cic
1.47548
Phi
5.74344
Sic
0.6586
Log D
4.514
Sc 0
20
Sc 1
21
Sc 2
25
Type
Other ingredients
Alog P
4.514
Chi 0
14.0458
Chi 1
9.84333
Chi 2
7.97505
In Ch I
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2
Mol Wt
266.34
Pmi X
44.727
Cas Id
122-68-9
Energy
26.59
Sc 3 C
3
Sc 3 P
28
Smiles
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2c1([H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1[H]
Zagreb
92
Chi 3 C
0.69692
Chi 3 P
6.07649
Chi V 0
11.366
Chi V 1
6.78252
Chi V 2
4.50066
Kappa 1
16.3719
Kappa 2
9.84959
Kappa 3
7.02551
Mol Log P
3.875800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.872
Chi 3 Ch
0
Dipole X
2.42967
Dipole Y
-0.29476
Dipole Z
0.00091
Iac Mean
1.24484
In Ch Ikey
LYRAHIUDQRJGGZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
70.40281170.4028110470.403
Suppress
0
Tcm Name
安息香
Admet Bbb
0.826
Chi V 3 C
0.26218
Chi V 3 P
2.90837
Es Sum D O
11.518
Es Sum T N
0
E Adj Equ
224.92
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
47.3039
Jurs Rasa
0.87346
Jurs Rncg
0.23212
Jurs Rncs
4.42713
Jurs Rpcg
0.80723
Jurs Rpcs
7.40882
Jurs Rpsa
0.12653
Jurs Sasa
502.703
Jurs Tasa
439.095
Jurs Tpsa
63.6082
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
83.1295
Shadow Xz
52.5635
Shadow Yz
18.5532
Shadow Nu
5.34808
Tcm Name2
AN XI XIANG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6802.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.44748
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
5.159
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.224
Kappa 2 Am
8.07571
Kappa 3 Am
5.55703
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
19.896
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.261
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.233
Es Sum Dss C
-0.29
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
-403.194
Jurs Dpsa 3
41.0721
Jurs Fnsa 1
0.90102
Jurs Fnsa 2
-1.21331
Jurs Fnsa 3
-0.07373
Jurs Fpsa 1
0.09897
Jurs Fpsa 2
0.03498
Jurs Fpsa 3
0.00798
Jurs Pnsa 1
452.948
Jurs Pnsa 2
-609.933
Jurs Pnsa 3
-37.06
Jurs Ppsa 1
49.7544
Jurs Ppsa 3
4.01206
Jurs Wnsa 1
227.699
Jurs Wnsa 2
-306.615
Jurs Wnsa 3
-18.6302
Jurs Wpsa 1
25.0117
Jurs Wpsa 3
2.01687
Num Pi Bonds
0
Tcm Name En
Benzoin
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
2.22
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
4.514
Admet Ext Ppb
5.9319
Drug Likeness
0.45
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
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
4.93801
Shadow Xyfrac
0.64774
Shadow Xzfrac
0.84981
Shadow Yzfrac
0.77314
Strain Energy
29.1
Es Count Ss Ch2
3
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
266.131
Molecular Sasa
505.772
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1877
Shadow Ylength
7.05626
Shadow Zlength
3.40079
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2
Molecular Savol
445.733
Molecule Weight
266.36
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76616
Admet Solubility
-4.725
Canonical Smiles
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2
Herb Alias Names
Hydrocinnamyl cinnamate122-68-9Phenylpropyl cinnamateHydrocinnamyl 3-phenylpropenoate3-Phenylpropyl beta-phenylacrylateEINECS 204-565-6ZimtsaurephenylpropylesterSCHEMBL1532424CHEMBL3186579
Minimized Energy
-2.51
Molecular Weight
266.130
Molecular Volume
214.71
Molecular Weight
266.3 g/mol266.33266.334
Num Macro Chains
0
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.63
Admet Ext Hepatotoxic
-12.3806
Admet Unknown Alog P98
0
Molecular Surface Area
286.15
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
0.097
Admet Ext Ppb Applicability#Md
10.7059
Fda Maximum Daily Dose (Fdamdd)
0.0490.440
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.95895
Admet Ext Ppb Applicability#Mdpvalue
0.638539
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
9.79993
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.12407
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13566
Quantitative Estimate Of Drug Likeness（Qed）
0.450