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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 809
- Core Entity Id
- 4093
- Source Entity Count
- 1
- Preferred Name
- 2,4-heptdienal
- Name En
- Pubchem Id
- 5283321
- Smiles Canonical
- CCC=CC=CC=O
- Molecular Formula
- C7H10O
- Molecular Weight
- 110.1560
- Inchikey
- SATICYYAWWYRAM-ICWBMWKASA-N
- Inchi
- InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
- Isomeric Smiles
- CC/C=C/C=C/C=O
- Cas Id
- 5910-85-0
- Ob Score
- 19.1380
- Mol Logp
- 1.7077
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3070
- Polar Surface Area
- 17.0700
- Molecular Volume
- 100.8400
- Alogp
- 1.8410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(Z,E)-2,4-Heptadienal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z,E)-2,4-Heptadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z,E)-2,4-heptadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z,E)-2,4-heptadienal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z,e)-2,4-heptadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z,e)-2,4-heptadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-Heptdienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-heptdienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-heptdienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E,4E)-Hepta-2,4-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-Hepta-2,4-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,4E)-hepta-2,4-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E)-2,4-Heptadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,4-Heptadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,4-Heptadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,4-Heptadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,E)-2,4-heptadien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(Z,E)-2,4-heptadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z,E)-2,4-heptadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-HEPTADIENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-HEPTADIENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Heptadienal, (2E,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Heptadienal, (2E,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Heptadienal, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Heptadienal, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4313-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4313-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5910-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5910-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
59121-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
59121-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401312341
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401312341
Role
alias
Source
itcmdb_public
Preferred
No
Name
SATICYYAWWYRAM-ICWBMWKASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SATICYYAWWYRAM-ICWBMWKASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-2-trans-4-Heptadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-2-trans-4-Heptadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis,trans-2,4-heptadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
cis,trans-2,4-heptadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-heptadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-heptadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,trans-2,4-Heptadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-2,4-Heptadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-heptadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z,E)-2,4-Heptadienal(2E,4E)-Hepta-2,4-dienal(2Z,4E)-hepta-2,4-dienal(E,E)-2,4-Heptadien-1-al(E,E)-2,4-Heptadienal(Z,E)-2,4-heptadien-1-al2,4-HEPTADIENAL2,4-Heptadienal, (2E,4E)-2,4-Heptadienal, (E,E)-4313-03-55910-85-059121-26-5DTXSID401312341SATICYYAWWYRAM-ICWBMWKASA-NTrans-2-trans-4-Heptadienalcis,trans-2,4-heptadienalcis-heptadienaltrans,trans-2,4-Heptadienal花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
5910-85-0
Herb
HBIN004392HBIN048854
Npass
NPC8416
Tcmid
3654140939409409391
Tcmsp
MOL000711MOL010253
Sym Map
SMIT03252SMIT11313SMIT15725
Pub Chem
52833216428554
Tcmbank
TCMBANKIN025705TCMBANKIN022738
Etcm Ingredient
(Z,E)-2,4-heptadienal
Itcmdb Generated
ITX-INGREDIENT-B1F06EAB4D89ITX-INGREDIENT-E338B44EC5B9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.40563
Jx
3.2182
Jy
3.27802
Bic
0.72416
Cic
0.59436
Phi
5.49656
Sic
0.80187
Log D
1.841
Sc 0
8
Sc 1
7
Sc 2
6
Type
Other ingredients
Alog P
1.841
Chi 0
6.24264
Chi 1
3.91421
Chi 2
2.41421
In Ch I
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5-
Mol Wt
110.156
Pmi X
2.43841
Cas Id
5910-85-0
Energy
0.72
Sc 3 C
0
Sc 3 P
5
Smiles
CCC=CC=CC=O
Zagreb
26
37 Flag
37
Chi 3 C
0
Chi 3 P
1.4571
Chi V 0
5.0021
Chi V 1
2.68439
Chi V 2
1.35738
C Count
7
Kappa 1
8
Kappa 2
7
Kappa 3
7.19999
Mol Log P
1.7077
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
37.034
Chi 3 Ch
0
Dipole X
-1.57196
Dipole Y
-1.49025
Dipole Z
-0.00091
Iac Mean
1.23266
In Ch Ikey
SATICYYAWWYRAM-ICWBMWKASA-NSATICYYAWWYRAM-VNKDHWASSA-N
Is Chiral
0
Ob Score
19.13819.1381520224.04124.041413624.041414
Suppress
0
Tcm Name
花椒
Admet Bbb
0.141
Chi V 3 C
0
Chi V 3 P
0.67257
Es Sum D O
9.647
Es Sum T N
0
E Adj Equ
39.3515
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
22.1879
Jurs Rasa
0.8192
Jurs Rncg
0.47341
Jurs Rncs
25.1593
Jurs Rpcg
1
Jurs Rpcs
35.0213
Jurs Rpsa
0.18079
Jurs Sasa
293.946
Jurs Tasa
240.802
Jurs Tpsa
53.1445
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
37.5635
Shadow Xz
32.1951
Shadow Yz
11.0209
Shadow Nu
3.4149
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/2,4-heptadienal.mol2
Chi V 3 Ch
0
Dipole Mag
2.16607
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
7.14999
Kappa 2 Am
6.15
Kappa 3 Am
6.39096
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.788
Es Sum Dss C
0
Es Sum S Ch3
2.046
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.904
Jurs Dpsa 3
32.2704
Jurs Fnsa 1
0.88085
Jurs Fnsa 2
-0.55546
Jurs Fnsa 3
-0.09283
Jurs Fpsa 1
0.11914
Jurs Fpsa 2
0.01695
Jurs Fpsa 3
0.01695
Jurs Pnsa 1
258.925
Jurs Pnsa 2
-163.275
Jurs Pnsa 3
-27.2852
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
4.9852
Jurs Wnsa 1
76.1099
Jurs Wnsa 2
-47.9939
Jurs Wnsa 3
-8.02038
Jurs Wpsa 1
10.2944
Jurs Wpsa 3
1.46538
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
1.017
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
1.841
Admet Ext Ppb
-1.87455
Drug Likeness
0.307
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.10446
Shadow Xyfrac
0.72807
Shadow Xzfrac
0.81544
Shadow Yzfrac
0.72946
Strain Energy
1.1
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
110.073
Molecular Sasa
307.132
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6115
Shadow Ylength
4.44324
Shadow Zlength
3.40023
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC/C=C/C=C/C=OCC/C=C/C=C\C=O
Molecular Savol
270.998
Molecule Weight
110.17
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09778
Admet Solubility
-1.773
Canonical Smiles
CCC=CC=CC=O
Herb Alias Names
(2E,4E)-Hepta-2,4-dienal2,4-HEPTADIENALtrans,trans-2,4-Heptadienal4313-03-5Trans-2-trans-4-Heptadienal5910-85-0(E,E)-2,4-Heptadienal2,4-Heptadienal, (2E,4E)-2,4-Heptadienal, (E,E)-(E,E)-2,4-Heptadien-1-al
Minimized Energy
-0.38
Molecular Weight
110.070
Molecular Volume
100.84
Molecular Weight
110.15
Num Macro Chains
0
Molecular Formula
C7H10O
Molecular Formula
C7H10O
Molecular Formula
C7H10O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.109
Admet Ext Hepatotoxic
-10.9749
Admet Unknown Alog P98
0
Molecular Surface Area
143.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.141
Admet Ext Ppb Applicability#Md
8.07962
Fda Maximum Daily Dose (Fdamdd)
0.872
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.3905
Admet Ext Ppb Applicability#Mdpvalue
0.999979
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
7.68793
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.949046
Quantitative Estimate Of Drug Likeness（Qed）
0.399