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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14655
- Core Entity Id
- 19455
- Source Entity Count
- 1
- Preferred Name
- Cis-cinnamaldehyde
- Name En
- Pubchem Id
- 6428995
- Smiles Canonical
- O=C/C=C\c1ccccc1
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.1620
- Inchikey
- KJPRLNWUNMBNBZ-DAXSKMNVSA-N
- Inchi
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C\C=O
- Cas Id
- 57194-69-1
- Ob Score
- 27.2107
- Mol Logp
- 1.8987
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4430
- Polar Surface Area
- 17.0700
- Molecular Volume
- 105.6400
- Alogp
- 1.9490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Cinnamaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-cinnamaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-cinnamaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-cinnamaldehyde
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
(2Z)-3-phenylprop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-3-phenylprop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-Phenyl-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-Phenyl-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-phenylprop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-phenylprop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Cinnamylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Cinnamylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-cinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-cinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(z)-3-phenylacrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(z)-3-phenylacrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
57194-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
57194-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamaldehyde, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamaldehyde, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Cinnamic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Cinnamic aldehyde
Role
alias
Source
HERB_v2
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(2Z)-3-phenylprop-2-enal(Z)-3-Phenyl-2-propenal(Z)-3-phenylprop-2-enal(Z)-Cinnamylaldehyde(Z)-cinnamaldehyde(z)-3-phenylacrylaldehyde57194-69-1Cinnamaldehyde, (Z)-cis-Cinnamic aldehyde1.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
57194-69-1
Herb
HBIN020837
Npass
NPC169222
Tcmid
2459737972
Tcmsp
MOL000250
Sym Map
SMIT02202SMIT02892
Tcm Id
5671
Pub Chem
6428995
Tcmbank
TCMBANKIN034943
Itcmdb Generated
ITX-INGREDIENT-C2D9ADF80B98
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.73522
Jy
2.76644
Bic
0.67737
Cic
0.67548
Phi
2.4397
Sic
0.79665
Log D
1.949
Sc 0
10
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
1.949
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
Mol Wt
132.1619999999999
Pmi X
19.4574
Cas Id
57194-69-1
Energy
18.17
Sc 3 C
1
Sc 3 P
12
Smiles
C([H])(=O)\C([H])=C([H])/c1c([H])c([H])c([H])c([H])c1[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
5.52705
Chi V 1
3.10172
Chi V 2
1.90588
C Count
9
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
1.8987
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
42.209
Chi 3 Ch
0
Dipole X
1.40417
Dipole Y
1.23934
Dipole Z
-0.00034
Iac Mean
1.25162
In Ch Ikey
KJPRLNWUNMBNBZ-DAXSKMNVSA-N
Is Chiral
0
Ob Score
27.2107179127.211
Suppress
0
Tcm Name
桂枝
Admet Bbb
0.175
Chi V 3 C
0.09622
Chi V 3 P
1.16681
Es Sum D O
9.891
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
22.5293
Jurs Rasa
0.81904
Jurs Rncg
0.43079
Jurs Rncs
23.0788
Jurs Rpcg
1
Jurs Rpcs
23.1865
Jurs Rpsa
0.18095
Jurs Sasa
296.065
Jurs Tasa
242.492
Jurs Tpsa
53.5731
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.281
Shadow Xz
26.9086
Shadow Yz
16.7447
Shadow Nu
2.90145
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/桂枝/structure/cis-cinnamaldehyde.mol2
Chi V 3 Ch
0
Dipole Mag
1.87288
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.74587
Kappa 2 Am
3.61658
Kappa 3 Am
2.19012
Num Hdonors
0
Num Chains
1
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
9.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.05
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.023
Es Sum Dss C
0
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
-249.692
Jurs Dpsa 3
30.7949
Jurs Fnsa 1
0.92168
Jurs Fnsa 2
-0.63871
Jurs Fnsa 3
-0.09287
Jurs Fpsa 1
0.07831
Jurs Fpsa 2
0.01114
Jurs Fpsa 3
0.01114
Jurs Pnsa 1
272.879
Jurs Pnsa 2
-189.099
Jurs Pnsa 3
-27.4938
Jurs Ppsa 1
23.1865
Jurs Ppsa 3
3.30104
Jurs Wnsa 1
80.79
Jurs Wnsa 2
-55.9856
Jurs Wnsa 3
-8.13998
Jurs Wpsa 1
6.86472
Jurs Wpsa 3
0.97732
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
17.3
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
0
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
1
Num H Donors
0
Admet Alog P98
1.949
Admet Ext Ppb
0.873851
Drug Likeness
0.443
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
3
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.94768
Shadow Xyfrac
0.67687
Shadow Xzfrac
0.80222
Shadow Yzfrac
0.77777
Strain Energy
15.91
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
132.058
Molecular Sasa
318.376
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.8652
Shadow Ylength
6.33185
Shadow Zlength
3.40008
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)/C=C\C=O
Molecular Savol
284.004
Molecule Weight
132.17
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.78284
Admet Solubility
-2.298
Canonical Smiles
C1=CC=C(C=C1)C=CC=O
Herb Alias Names
57194-69-1(Z)-cinnamaldehyde(Z)-3-phenylprop-2-enal(2Z)-3-phenylprop-2-enalcis-Cinnamic aldehyde(Z)-3-Phenyl-2-propenal(z)-3-phenylacrylaldehyde(Z)-CinnamylaldehydeCinnamaldehyde, (Z)-
Minimized Energy
2.26
Molecular Volume
105.64
Molecular Weight
132.159
Num Macro Chains
0
Molecular Formula
C9H8O
Molecular Formula
C9H8O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.533
Admet Ext Hepatotoxic
-13.1716
Admet Unknown Alog P98
0
Molecular Surface Area
147.76
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
10.8775
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1403
Admet Ext Ppb Applicability#Mdpvalue
0.550797
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
7.8106
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094954
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.928662