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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14540
- Core Entity Id
- 19326
- Source Entity Count
- 1
- Preferred Name
- Cinnamyl acetate
- Name En
- Pubchem Id
- 5282110
- Smiles Canonical
- CC(=O)OC/C=C/c1ccccc1
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.2150
- Inchikey
- WJSDHUCWMSHDCR-VMPITWQZSA-N
- Inchi
- InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+
- Isomeric Smiles
- CC(=O)OC/C=C/C1=CC=CC=C1
- Cas Id
- Ob Score
- 21.1490
- Mol Logp
- 2.2629
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6600
- Polar Surface Area
- 26.3000
- Molecular Volume
- 143.0300
- Alogp
- 2.0720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinnamyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinnamyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桂枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-Phenyl-2-propenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-phenylprop-2-en-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Cinnamyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Cinnamyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Cinnamyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-Cinnamyl alcohol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetoxy-3-phenyl-2-propene
Role
alias
Source
TCMBank
Preferred
No
Name
103-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
103-54-8
Role
alias
Source
TCMBank
Preferred
No
Name
103-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
166170_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-06-00-00527 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-phenyl-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-ol, 3-phenyl-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-ol, 3-phenyl-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-ol, 3-phenyl-, acetate, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
21040-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
21040-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenyl-2-propen-1-ol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propen-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenyl-2-propenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenyl-2-propenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylallyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylallyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylallyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
77134-01-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTN2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01265
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid cinnamyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, cinnamyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, cinnamyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2046000
Role
alias
Source
TCMBank
Preferred
No
Name
C12299
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-13294
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl acetate cis-form [MI]
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl acetate, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl alcohol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-121-9
Role
alias
Source
TCMBank
Preferred
No
Name
F2OM1ON84F
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2293
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2293
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 46109
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12123424
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406023
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F2OM1ON84F
Role
alias
Source
TCMBank
Preferred
No
Name
W229318_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WJSDHUCWMSHDCR-YVMONPNESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VO2U1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01677782
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC8616481
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-phenylprop-2-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-phenylprop-2-enyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(Z)-3-phenylprop-2-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid 3-phenylprop-2-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid cis-cinnamyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Cinnamyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Phenylallyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Cinnamyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桂枝Cinnamomum cassia(2E)-3-Phenyl-2-propenyl acetate(2Z)-3-phenylprop-2-en-1-yl acetate(E)-Cinnamyl acetate(Z)-Cinnamyl acetate(Z)-Cinnamyl alcohol acetate1-Acetoxy-3-phenyl-2-propene103-54-8166170_ALDRICH2-06-00-00527 (Beilstein Handbook Reference)2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-2-Propen-1-ol, 3-phenyl-, acetate2-Propen-1-ol, 3-phenyl-, acetate, (E)-21040-45-93-Phenyl-2-propen-1-ol acetate3-Phenyl-2-propen-1-yl acetate3-Phenyl-2-propenyl acetate3-Phenylallyl acetate3-phenylprop-2-enyl acetate3-phenylprop-2-enyl ethanoate77134-01-1AC1NSTN2AI3-01265Acetic acid cinnamyl esterAcetic acid, cinnamyl esterBRN 2046000C12299CJ-13294Cinnamyl acetate cis-form [MI]Cinnamyl acetate, (Z)-Cinnamyl alcohol, acetateEINECS 203-121-9F2OM1ON84FFEMA 2293FEMA No. 2293NSC 46109SCHEMBL12123424ST5406023UNII-F2OM1ON84FW229318_ALDRICHWJSDHUCWMSHDCR-YVMONPNESA-NWLN: 1VO2U1RZINC01677782ZINC8616481[(E)-3-phenylprop-2-enyl] acetate[(E)-3-phenylprop-2-enyl] ethanoate[(Z)-3-phenylprop-2-enyl] acetateacetic acid 3-phenylprop-2-enyl esteracetic acid [(E)-3-phenylprop-2-enyl] esteracetic acid cis-cinnamyl estercis-Cinnamyl acetategamma-Phenylallyl acetatetrans-Cinnamyl acetate1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
103-54-8
Herb
HBIN020677
Npass
NPC25836
Tcmid
3726
Tcmsp
MOL003526
Sym Map
SMIT01336SMIT05585
Tcm Id
161655659
Pub Chem
52821105315912
Tcmbank
TCMBANKIN037475
Etcm Ingredient
Cinnamyl acetate
Itcmdb Generated
ITX-INGREDIENT-CD724130B32E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18083
Jx
2.30799
Jy
2.38719
Bic
0.7628
Cic
0.5196
Phi
3.92517
Sic
0.85958
Log D
2.072
Sc 0
13
Sc 1
13
Sc 2
15
Alog P
2.072
Chi 0
9.51866
Chi 1
6.28769
Chi 2
5.18233
In Ch I
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+
Mol Wt
176.215
Pmi X
20.2187
Energy
14.13
Sc 3 C
2
Sc 3 P
15
Smiles
C(OC([H])([H])\C([H])=C([H])\c1c([H])c([H])c([H])c([H])c1[H])(=O)C([H])([H])[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
3.36859
Chi V 0
7.56505
Chi V 1
4.13786
Chi V 2
2.61563
C Count
11
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
5.33333
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
52.344
Chi 3 Ch
0
Dipole X
6.5798
Dipole Y
-2.6341
Dipole Z
-0.00099
Iac Mean
1.32092
In Ch Ikey
WJSDHUCWMSHDCR-VMPITWQZSA-N
Is Chiral
0
Ob Score
21.14900793
Suppress
1
Tcm Name
桂枝
Admet Bbb
0.071
Chi V 3 C
0.17955
Chi V 3 P
1.49269
Es Sum D O
10.398
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
0.81578
Jurs Rncg
0.30746
Jurs Rncs
5.6005
Jurs Rpcg
0.72693
Jurs Rpcs
5.96952
Jurs Rpsa
0.18421
Jurs Sasa
365.641
Jurs Tasa
298.285
Jurs Tpsa
67.3566
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.12
Shadow Xz
37.1836
Shadow Yz
16.1853
Shadow Nu
3.88654
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/桂枝/structure/cinnamyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
7.08746
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
4.231
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
9.869
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.106
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.735
Es Sum Dss C
-0.253
Es Sum S Ch3
1.399
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-168.073
Jurs Dpsa 3
33.9834
Jurs Fnsa 1
0.72983
Jurs Fnsa 2
-0.74063
Jurs Fnsa 3
-0.07851
Jurs Fpsa 1
0.27016
Jurs Fpsa 2
0.09586
Jurs Fpsa 3
0.01443
Jurs Pnsa 1
266.857
Jurs Pnsa 2
-270.802
Jurs Pnsa 3
-28.705
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
5.27839
Jurs Wnsa 1
97.5741
Jurs Wnsa 2
-99.0165
Jurs Wnsa 3
-10.4957
Jurs Wpsa 1
36.1196
Jurs Wpsa 3
1.92999
Num Pi Bonds
0
Tcm Name En
Cinnamomum cassia
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
0.337
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
2.072
Admet Ext Ppb
0.07898
Drug Likeness
0.66
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
3.00151
Shadow Xyfrac
0.67838
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.77419
Strain Energy
15.49
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
13.215
Shadow Ylength
6.14849
Shadow Zlength
3.40018
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=O)OC/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
-7.0258
Admet Solubility
-2.445
Canonical Smiles
CC(=O)OCC=CC1=CC=CC=C1
Herb Alias Names
103-54-8(E)-Cinnamyl acetate3-Phenylallyl acetate21040-45-92-Propen-1-ol, 3-phenyl-, acetate3-Phenyl-2-propenyl acetatetrans-Cinnamyl acetateAcetic acid cinnamyl esterAcetic acid, cinnamyl ester
Minimized Energy
-1.36
Molecular Weight
176.080
Molecular Volume
143.03
Molecular Weight
176.212
Molecule Formula
C11H12O2
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
Link Ingredient Id
1336.0
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
-3.054
Admet Ext Hepatotoxic
-11.4462
Admet Unknown Alog P98
0
Molecular Surface Area
199.58
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
10.9382
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9926
Admet Ext Ppb Applicability#Mdpvalue
0.519077
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
9.92185
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002996
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.106208
Quantitative Estimate Of Drug Likeness（Qed）
0.660