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Herb: 12Ingredient: 1Target: 15Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33379
- Core Entity Id
- 40294
- Source Entity Count
- 1
- Preferred Name
- Sinapaldehyde
- Name En
- Pubchem Id
- 5280802
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC=O
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- CDICDSOGTRCHMG-ARJAWSKDSA-N
- Inchi
- InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C=O
- Cas Id
- 4206-58-0
- Ob Score
- 63.1640
- Mol Logp
- 1.6215
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6030
- Polar Surface Area
- 55.7600
- Molecular Volume
- 164.6300
- Alogp
- 1.6740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z)-3-(4-Hydroxy-3,5-Dimethoxy-Phenyl)Acrolein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-3-(4-Hydroxy-3,5-Dimethoxy-Phenyl)Acrolein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinapaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinapaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinapaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sinapaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapyl aldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapyl aldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栎属;厚朴;银白槭;台湾芙蓉;黑胡桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Quercus sp.;HOU PO;YIN BAI QI;TAI WAN FU RONG;Aglaia ponapensis;HEI HU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Magnolia;Silver Maple;Taiwan Hibiscus ;BIack WaInut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl), (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl), (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl), (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
205534-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
205534-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
20649-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20649-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethoxy-4-hydroxycinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxy-4-hydroxycinnamaldehyde (E)
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
3355985A-15F1-49BE-A44E-DD8B52B481B6
Role
alias
Source
HERB_v2
Preferred
No
Name
3355985A-15F1-49BE-A44E-DD8B52B481B6
Role
alias
Source
itcmdb_public
Preferred
No
Name
382159_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4206-58-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4206-58-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4206-58-0
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001103
Role
alias
Source
TCMBank
Preferred
No
Name
C05610
Role
alias
Source
TCMBank
Preferred
No
Name
CDICDSOGTRCHMG-ARJAWSKDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CDICDSOGTRCHMG-ARJAWSKDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27949
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID901233504
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901233504
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001085
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapinaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapinaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapinaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapinaldehyde, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapinaldehyde, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapoyl aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Sinapoyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapoyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
sinapaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
sinapyl aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Sinapaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Sinapaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-3-(4-Hydroxy-3,5-Dimethoxy-Phenyl)AcroleinSinapyl aldehyde栎属;厚朴;银白槭;台湾芙蓉;黑胡桃Quercus sp.;HOU PO;YIN BAI QI;TAI WAN FU RONG;Aglaia ponapensis;HEI HU TAOOfficinal Magnolia;Silver Maple;Taiwan Hibiscus ;BIack WaInut(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal(2Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal(Z)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl), (Z)-2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-, (E)-205534-54-920649-43-83,5-Dimethoxy-4-hydroxycinnamaldehyde3,5-Dimethoxy-4-hydroxycinnamaldehyde (E)3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal3355985A-15F1-49BE-A44E-DD8B52B481B6382159_ALDRICH4206-58-0ACon1_001103C05610CDICDSOGTRCHMG-ARJAWSKDSA-NCHEBI:27949DTXSID901233504MEGxp0_001085Sinapic aldehydeSinapinaldehydeSinapinaldehyde, cis-Sinapoyl aldehydetrans-3,5-Dimethoxy-4-hydroxycinnamaldehydetrans-Sinapaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
4206-58-0
Herb
HBIN044060HBIN044071HBIN048757
Npass
NPC202116NPC271985
Tcmid
19894
Tcmsp
MOL001778MOL007596
Sym Map
SMIT04141SMIT09000SMIT17716
Tcm Id
150281502915030150311522515226
Pub Chem
52808025352903
Tcmbank
TCMBANKIN008994TCMBANKIN054191TCMBANKIN061751
Etcm Ingredient
(Z)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acroleinSinapaldehyde
Itcmdb Generated
ITX-INGREDIENT-14A8CB937D06ITX-INGREDIENT-304DD169E3E1ITX-INGREDIENT-DFF33B33BD00
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
3.06278
Jy
3.23943
Bic
0.78056
Cic
0.53333
Phi
4.17449
Sic
0.86348
Log D
1.672
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
1.674
Chi 0
11.2591
Chi 1
7.22307
Chi 2
5.67543
In Ch I
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3-
Mol Wt
208.213
Pmi X
89.5967
Cas Id
4206-58-0
Energy
14.84
Sc 3 C
4
Sc 3 P
24
Smiles
COC1=CC(=CC(=C1O)OC)C=CC=Oc1([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c1\C([H])=C([H])\C([H])=O
Zagreb
68
Chi 3 C
0.7299
Chi 3 P
4.77398
Chi V 0
8.55871
Chi V 1
4.29409
Chi V 2
2.76923
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.5
Mol Log P
1.6215
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.83
Chi 3 Ch
0
Dipole X
0.59747
Dipole Y
2.35728
Dipole Z
4e-05
Iac Mean
1.45587
In Ch Ikey
CDICDSOGTRCHMG-ARJAWSKDSA-NCDICDSOGTRCHMG-ONEGZZNKSA-N
Is Chiral
0
Ob Score
63.16463.1640545663.16405571.92571.92502171.92502144
Suppress
01
Tcm Name
栎属;厚朴;银白槭;台湾芙蓉;黑胡桃
Admet Bbb
-0.522
Chi V 3 C
0.26997
Chi V 3 P
1.86937
Es Sum D O
10.155
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
39.3087
Jurs Rasa
0.66513
Jurs Rncg
0.23996
Jurs Rncs
10.0273
Jurs Rpcg
0.24755
Jurs Rpcs
8.66954
Jurs Rpsa
0.33486
Jurs Sasa
390.359
Jurs Tasa
259.641
Jurs Tpsa
130.718
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
62.1294
Shadow Xz
32.2647
Shadow Yz
27.7004
Shadow Nu
3.43049
Tcm Name2
Quercus sp.;HOU PO;YIN BAI QI;TAI WAN FU RONG;Aglaia ponapensis;HEI HU TAO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7729.mol2
Reference
2, 658, 2529, 5038
Chi V 3 Ch
0
Dipole Mag
2.43182
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
9.595
Es Sum Ss O
9.911
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.584
Kappa 2 Am
5.40549
Kappa 3 Am
2.72716
Num Hdonors
1
Num Chains
4
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
3.217
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.274
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.619
Es Sum Dss C
0
Es Sum S Ch3
2.892
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-22.7561
Jurs Dpsa 3
58.4146
Jurs Fnsa 1
0.52914
Jurs Fnsa 2
-0.78542
Jurs Fnsa 3
-0.11662
Jurs Fpsa 1
0.47085
Jurs Fpsa 2
0.27079
Jurs Fpsa 3
0.03302
Jurs Pnsa 1
206.558
Jurs Pnsa 2
-306.595
Jurs Pnsa 3
-45.5215
Jurs Ppsa 1
183.801
Jurs Ppsa 3
12.8931
Jurs Wnsa 1
80.6316
Jurs Wnsa 2
-119.682
Jurs Wnsa 3
-17.7697
Jurs Wpsa 1
71.7485
Jurs Wpsa 3
5.03294
Num Pi Bonds
0
Tcm Name En
Officinal Magnolia;Silver Maple;Taiwan Hibiscus ;BIack WaInut
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
4
Num H Donors
1
Admet Alog P98
1.674
Admet Ext Ppb
2.49345
Drug Likeness
0.603
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
2
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.28499
Shadow Xyfrac
0.53322
Shadow Xzfrac
0.81355
Shadow Yzfrac
0.81555
Strain Energy
16.97
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
208.074
Molecular Sasa
400.383
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.664
Shadow Ylength
9.98948
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C=OCOC1=CC(=CC(=C1O)OC)/C=C\C=O
Molecular Savol
354.773
Molecule Weight
208.23
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.53442
Admet Solubility
-1.914
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC=O
Herb Alias Names
4206-58-0SinapinaldehydeSinapyl aldehydeSinapoyl aldehyde(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylaldehyde20649-43-8Sinapic aldehydetrans-Sinapaldehyde(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenal
Minimized Energy
-2.13
Molecular Weight
208.070
Molecular Volume
164.63
Molecular Weight
208.21208.211
Num Macro Chains
0
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4141.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.276
Admet Ext Hepatotoxic
-8.7114
Admet Unknown Alog P98
0
Molecular Surface Area
229.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
10.3844
Fda Maximum Daily Dose (Fdamdd)
0.251
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9753
Admet Ext Ppb Applicability#Mdpvalue
0.783733
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
10.14
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000323
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.065882
Quantitative Estimate Of Drug Likeness（Qed）
0.603