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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45259
- Core Entity Id
- 88270
- Source Entity Count
- 1
- Preferred Name
- 2-dehydro-3-(3',4',5'-trimethoxyphenyl)-1-propanal
- Name En
- Pubchem Id
- 5839209
- Smiles Canonical
- COc1cc(/C=C/C=O)cc(OC)c1OC
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2370
- Inchikey
- XDSHNNRBLSBDAP-SNAWJCMRSA-N
- Inchi
- InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3/b5-4+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 44.7600
- Molecular Volume
- 183.8400
- Alogp
- 1.9000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-dehydro-3-(3',4',5'-trimethoxyphenyl)-1-propanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-dehydro-3-(3',4',5'-trimethoxyphenyl)-1-propanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN017844
Etcm Ingredient
2-dehydro-3-(3',4',5'-trimethoxyphenyl)-1-propanal
Itcmdb Generated
ITX-INGREDIENT-6DF141BF83AEITX-INGREDIENT-E96E05E22993
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.15563
Jx
3.09694
Jy
3.29543
Bic
0.71844
Cic
0.84436
Phi
4.85154
Sic
0.7889
Log D
1.9
Sc 0
16
Sc 1
16
Sc 2
20
Alog P
1.9
Chi 0
11.9663
Chi 1
7.76108
Chi 2
5.88841
Pmi X
95.4546
Energy
31.19
Sc 3 C
4
Sc 3 P
26
Smiles
c1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C(=O)[H])c([H])c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
72
37 Flag
37
Chi 3 C
0.67354
Chi 3 P
4.96924
Chi V 0
9.51974
Chi V 1
4.68286
Chi V 2
2.95387
C Count
12
Kappa 1
14.0625
Kappa 2
7.34999
Kappa 3
3.76923
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
61.599
Chi 3 Ch
0
Dipole X
1.12695
Dipole Y
-1.05867
Dipole Z
0.00022
Iac Mean
1.42947
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
-0.264
Chi V 3 C
0.2651
Chi V 3 P
2.05429
Es Sum D O
10.236
Es Sum T N
0
E Adj Equ
160.067
E Adj Mag
212.877
Hba Count
4
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.78395
Jurs Rncg
0.23535
Jurs Rncs
2.5217
Jurs Rpcg
0.22932
Jurs Rpcs
8.03132
Jurs Rpsa
0.21604
Jurs Sasa
415.607
Jurs Tasa
325.819
Jurs Tpsa
89.7885
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
67.6581
Shadow Xz
36.5939
Shadow Yz
28.0119
Shadow Nu
3.83549
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/2-dehydro-3-(3',4',5'-trimethoxyphenyl)-1-propanal.mol2
Chi V 3 Ch
0
Dipole Mag
1.54622
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
15.518
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5789
Kappa 2 Am
6.17102
Kappa 3 Am
2.99849
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
3.53
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.467
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.779
Es Sum Dss C
0
Es Sum S Ch3
4.635
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
65.0298
Jurs Dpsa 3
46.4444
Jurs Fnsa 1
0.42176
Jurs Fnsa 2
-0.62091
Jurs Fnsa 3
-0.07499
Jurs Fpsa 1
0.57823
Jurs Fpsa 2
0.35897
Jurs Fpsa 3
0.03676
Jurs Pnsa 1
175.289
Jurs Pnsa 2
-258.054
Jurs Pnsa 3
-31.165
Jurs Ppsa 1
240.319
Jurs Ppsa 3
15.2794
Jurs Wnsa 1
72.8513
Jurs Wnsa 2
-107.249
Jurs Wnsa 3
-12.9524
Jurs Wpsa 1
99.8782
Jurs Wpsa 3
6.35023
Num Pi Bonds
0
Tcm Name En
Roasted Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
44.091
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
3
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
0
Admet Alog P98
1.9
Admet Ext Ppb
0.979094
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
3
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.33293
Shadow Xyfrac
0.50728
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.80555
Strain Energy
22.27
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
222.089
Molecular Sasa
426.933
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.044
Shadow Ylength
10.2249
Shadow Zlength
3.40086
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
376.459
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.16144
Admet Solubility
-2.488
Minimized Energy
8.92
Molecular Weight
222.090
Molecular Volume
183.84
Molecular Weight
222.237
Num Macro Chains
0
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.883
Admet Ext Hepatotoxic
-8.98645
Admet Unknown Alog P98
0
Molecular Surface Area
253.89
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
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
8.89659
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7034
Admet Ext Ppb Applicability#Mdpvalue
0.997955
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
8.80034
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.558658
Quantitative Estimate Of Drug Likeness（Qed）
0.564