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Herb: 4Ingredient: 1Reference: 3Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2006
- Core Entity Id
- 5418
- Source Entity Count
- 1
- Preferred Name
- 2′-hydroxycinnamaldehyde
- Name En
- Pubchem Id
- 98373
- Smiles Canonical
- O=C/C=C/c1ccccc1O
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.1610
- Inchikey
- BSDNZCQPDVTDET-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H
- Isomeric Smiles
- C1=CC=C(C(=C1)C=CC=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6043
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5110
- Polar Surface Area
- 37.2900
- Molecular Volume
- 115.2400
- Alogp
- 1.7070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-Hydroxycinnamaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-Hydroxycinnamaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-hydroxycinnamaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-hydroxycinnamaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxycinnamaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2′-hydroxycinnamaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-(2-Hydroxyphenyl)-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(2-Hydroxyphenyl)-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal, 3-(2-hydroxyphenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal, 3-(2-hydroxyphenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxyphenyl)prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxyphenyl)prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030230060
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030230060
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301313734
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301313734
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxy-trans-cinnamaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxy-trans-cinnamaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2'-Hydroxycinnamaldehyde2-hydroxycinnamaldehyde(2E)-3-(2-Hydroxyphenyl)-2-propenal2-Propenal, 3-(2-hydroxyphenyl)-, (E)-3-(2-hydroxyphenyl)prop-2-enalAKOS030230060DTXSID301313734o-Hydroxy-trans-cinnamaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005791HBIN005792
Tcmid
371709907
Sym Map
SMIT15819
Pub Chem
98373
Tcmbank
TCMBANKIN002030TCMBANKIN056127
Etcm Ingredient
2'-Hydroxycinnamaldehyde2-hydroxycinnamaldehyde
Itcmdb Generated
ITX-INGREDIENT-2359224066D7ITX-INGREDIENT-380881FC80B0ITX-INGREDIENT-944277C3C294
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.88638
Jy
2.95674
Bic
0.77394
Cic
0.36363
Phi
2.57682
Sic
0.89488
Log D
1.707
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.707
Chi 0
8.10444
Chi 1
5.34253
Chi 2
4.16404
In Ch I
InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H
Mol Wt
148.161
Pmi X
23.7752
Energy
15.03
Sc 3 C
2
Sc 3 P
15
Smiles
c1(\C([H])=C([H])\C([H])=O)c(O[H])c([H])c([H])c([H])c1[H]
Zagreb
48
Chi 3 C
0.40236
Chi 3 P
3.21758
Chi V 0
5.89691
Chi V 1
3.242
Chi V 2
2.05401
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
2.84444
Mol Log P
1.6043
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.903
Chi 3 Ch
0
Dipole X
1.81389
Dipole Y
0.73344
Dipole Z
-0.00026
Iac Mean
1.37796
In Ch Ikey
BSDNZCQPDVTDET-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
桂枝
Admet Bbb
-0.229
Chi V 3 C
0.14788
Chi V 3 P
1.2911
Es Sum D O
9.921
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
26.1813
Jurs Rasa
0.70745
Jurs Rncg
0.38557
Jurs Rncs
14.377
Jurs Rpcg
0.6316
Jurs Rpcs
22.1197
Jurs Rpsa
0.29254
Jurs Sasa
306.921
Jurs Tasa
217.132
Jurs Tpsa
89.7885
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.6097
Shadow Xz
29.7425
Shadow Yz
17.217
Shadow Nu
3.15678
Tcm Name2
GUI ZHI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4008.mol2
Reference
1163
Chi V 3 Ch
0
Dipole Mag
1.95656
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
9.169
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.69427
Kappa 2 Am
3.68391
Kappa 3 Am
2.01987
Num Hdonors
1
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
6.83
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.838
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.573
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
-211.276
Jurs Dpsa 3
42.9498
Jurs Fnsa 1
0.84418
Jurs Fnsa 2
-0.78884
Jurs Fnsa 3
-0.12176
Jurs Fpsa 1
0.15581
Jurs Fpsa 2
0.03512
Jurs Fpsa 3
0.01818
Jurs Pnsa 1
259.098
Jurs Pnsa 2
-242.11
Jurs Pnsa 3
-37.3698
Jurs Ppsa 1
47.8222
Jurs Ppsa 3
5.58
Jurs Wnsa 1
79.5226
Jurs Wnsa 2
-74.3085
Jurs Wnsa 3
-11.4696
Jurs Wpsa 1
14.6776
Jurs Wpsa 3
1.71261
Num Pi Bonds
0
Tcm Name En
Cassiabarktree Twig
Admet Psa 2 D
38.116
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
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
2
Num H Donors
1
Admet Alog P98
1.707
Admet Ext Ppb
-1.52603
Drug Likeness
0.511
Es Count Aa Ch
4
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
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.16159
Shadow Xyfrac
0.64421
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.76767
Strain Energy
14.8
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
148.052
Molecular Sasa
328.011
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7345
Shadow Ylength
6.5954
Shadow Zlength
3.40044
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C(=C1)C=CC=O)O
Molecular Savol
293.136
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.84633
Admet Solubility
-1.638
Canonical Smiles
C1=CC=C(C(=C1)C=CC=O)O
Herb Alias Names
3-(2-hydroxyphenyl)prop-2-enalo-Hydroxy-trans-cinnamaldehyde2-Propenal, 3-(2-hydroxyphenyl)-, (E)-(2E)-3-(2-Hydroxyphenyl)-2-propenalDTXSID301313734AKOS030230060
Minimized Energy
0.23
Molecular Weight
148.050
Molecular Volume
115.24
Molecular Weight
148.159
Molecule Formula
C9H8O2
Num Macro Chains
0
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.06
Admet Ext Hepatotoxic
-7.98186
Admet Unknown Alog P98
0
Molecular Surface Area
159.06
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.24
Admet Ext Ppb Applicability#Md
11.2723
Fda Maximum Daily Dose (Fdamdd)
0.175
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1484
Admet Ext Ppb Applicability#Mdpvalue
0.349244
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
9.14232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.093793
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.386607
Quantitative Estimate Of Drug Likeness（Qed）
0.511