ITCMDBv1
IngredientID 12432

Beta-heptenal

C7H12O

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12432
Core Entity Id
16989
Source Entity Count
1
Preferred Name
Beta-heptenal
Name En
Pubchem Id
17167
Smiles Canonical
CCCC/C=C/C=O
Molecular Formula
C7H12O
Molecular Weight
112.1720
Inchikey
NDFKTBCGKNOHPJ-AATRIKPKSA-N
Inchi
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
Isomeric Smiles
CCCC/C=C/C=O
Cas Id
Ob Score
Mol Logp
1.9317
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.3080
Polar Surface Area
17.0700
Molecular Volume
104.9500
Alogp
1.8640

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-heptenal;E-2-Heptenal;cis-Hept-2-enal;trans-2-heptenal;(E)-2- heptenal;Heptenal;beta-heptenal;(Z)-2-heptenal;2- Heptenal,(E)-;alpha-heptenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpha-heptenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-heptenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-heptenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-heptenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Heptenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Heptenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Heptenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Heptenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Hept-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Hept-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
18829-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
18829-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HEPTENAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HEPTENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hepten-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenal, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptenal, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2463-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2463-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:61724
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:61724
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-044672
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-044672
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-261073
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-261073
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4062436
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4062436
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitope ID:143638
Role
alias
Source
HERB_v2
Preferred
No
Name
Epitope ID:143638
Role
alias
Source
itcmdb_public
Preferred
No
Name
NDFKTBCGKNOHPJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NDFKTBCGKNOHPJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SB85381
Role
alias
Source
HERB_v2
Preferred
No
Name
SB85381
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY036888
Role
alias
Source
HERB_v2
Preferred
No
Name
SY036888
Role
alias
Source
itcmdb_public
Preferred
No
Name
hept-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
hept-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
n-hept-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
n-hept-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Heptenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Heptenal
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-heptenal;E-2-Heptenal;cis-Hept-2-enal;trans-2-heptenal;(E)-2- heptenal;Heptenal;beta-heptenal;(Z)-2-heptenal;2- Heptenal,(E)-;alpha-heptenalAlpha-heptenal茶叶CHA YECommon Tea(E)-Hept-2-enal18829-55-52-HEPTENAL2-Hepten-1-al2-Heptenal, (2E)-2-Heptenal, (E)-2463-63-03-ButylacroleinButylacroleinCHEBI:61724DB-044672DB-261073DTXSID4062436Epitope ID:143638NDFKTBCGKNOHPJ-UHFFFAOYSA-NSB85381SY036888hept-2-enaln-hept-2-enaltrans-2-Heptenal

Cross References

Trusted external identifiers retained for this final record.

Cas
2463-63-0
Herb
HBIN005665HBIN005666HBIN015539HBIN018141HBIN024632HBIN024633HBIN029108HBIN046647HBIN048735
Npass
NPC279300NPC92592
Tcmid
31082310833322335846372093777539275409389412
Tcmsp
MOL000707
Sym Map
SMIT03248
Tcm Id
8640
Pub Chem
171675283316
Tcmbank
TCMBANKIN013175TCMBANKIN032694TCMBANKIN060819
Etcm Ingredient
alpha-Heptenalbeta-Heptenal
Itcmdb Generated
ITX-INGREDIENT-49951FB010E3ITX-INGREDIENT-87EE0FA057B1ITX-INGREDIENT-A170A3E260D2ITX-INGREDIENT-AB67E3F77A9C

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.753
Jx
2.864262.89892
Jy
2.919682.95302
Bic
0.867520.94639
Cic
00.25
Phi
5.93726
Sic
0.916661
Log D
1.8642.286
Sc 0
8
Sc 1
7
Sc 2
6
Alog P
1.8642.286
Chi 0
6.24264
Chi 1
3.91421
Chi 2
2.41421
In Ch I
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Mol Wt
112.172
Pmi X
2.658832.86047
Energy
0.70.71
Sc 3 C
0
Sc 3 P
5
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])=OC([H])([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])=OCCCCC=CC=O
Zagreb
26
Chi 3 C
0
Chi 3 P
1.4571
Chi V 0
5.26161
Chi V 1
3.000883.01772
Chi V 2
1.662441.70646
Kappa 1
8
Kappa 2
7
Kappa 3
7.19999
Mol Log P
1.9317
Sc 3 Ch
0
Alog P Mr
35.86535.917
Chi 3 Ch
0
Dipole X
1.483721.76728
Dipole Y
0.693621.42801
Dipole Z
0.000510.00081
Iac Mean
1.18837
In Ch Ikey
NDFKTBCGKNOHPJ-AATRIKPKSA-NNDFKTBCGKNOHPJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.192035;37.159512
Tcm Name
茶叶
Admet Bbb
0.1480.279
Chi V 3 C
0
Chi V 3 P
0.854310.93899
Es Sum D O
9.6819.716
Es Sum T N
0
E Adj Equ
39.3515
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
23.7675
Jurs Rasa
0.817560.81964
Jurs Rncg
0.484290.48776
Jurs Rncs
25.922225.9451
Jurs Rpcg
0.853751
Jurs Rpcs
28.868535.5044
Jurs Rpsa
0.180350.18243
Jurs Sasa
293.65294.671
Jurs Tasa
240.077241.526
Jurs Tpsa
53.144553.5731
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
38.164138.3577
Shadow Xz
32.661232.7876
Shadow Yz
10.817410.9377
Shadow Nu
3.448323.46157
Tcm Name2
CHA YE
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/3789.mol2/TCM_database/2003_3d_all/3790.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.898522.05928
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
7.40999
Kappa 2 Am
6.40999
Kappa 3 Am
6.63675
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
4.2654.844
Es Sum Dss C
0
Es Sum S Ch3
2.1162.133
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-163.226-223.662
Jurs Dpsa 3
32.083232.1015
Jurs Fnsa 1
0.777920.87951
Jurs Fnsa 2
-0.48674-0.53831
Jurs Fnsa 3
-0.09183-0.09281
Jurs Fpsa 1
0.120480.22207
Jurs Fpsa 2
0.017110.03206
Jurs Fpsa 3
0.016450.01711
Jurs Pnsa 1
228.438259.166
Jurs Pnsa 2
-142.93-158.624
Jurs Pnsa 3
-27.0588-27.2526
Jurs Ppsa 1
35.504465.2121
Jurs Ppsa 3
4.83065.0427
Jurs Wnsa 1
67.080976.3687
Jurs Wnsa 2
-41.9715-46.7418
Jurs Wnsa 3
-7.97344-8.00272
Jurs Wpsa 1
10.462119.1495
Jurs Wpsa 3
1.41851.48593
Num Pi Bonds
0
Tcm Name En
Common Tea
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
2.8223.419
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
1.8642.285
Admet Ext Ppb
-1.21662-3.0345
Drug Likeness
0.308
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
3
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
12
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.825451.82658
Shadow Xyfrac
0.733230.74499
Shadow Xzfrac
0.8192
Shadow Yzfrac
0.724630.72727
Strain Energy
1.1
Es Count Ss Ch2
3
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
112.089
Molecular Sasa
313.593
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.725311.7705
Shadow Ylength
4.374284.43903
Shadow Zlength
3.400273.40032
Admet Bbb Level
1
Isomeric Smiles
CCCC/C=C/C=OCCCCC=CC=O
Molecular Savol
273.284
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.526570.021958
Admet Solubility
-1.698-2.066
Canonical Smiles
CCCCC=CC=O
Herb Alias Names
trans-2-Heptenal(E)-Hept-2-enal18829-55-52-HEPTENAL2-Heptenal, (2E)-3-ButylacroleinButylacrolein2463-63-0hept-2-enal2-Heptenal, (E)-
Minimized Energy
-0.39-0.4
Molecular Weight
112.090
Molecular Volume
104.95108.73
Molecular Weight
112.17112.17 g/mol
Num Macro Chains
0
Molecular Formula
C7H12O
Molecular Formula
C7H12O
Molecular Formula
C7H12O
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.069-2.173
Admet Ext Hepatotoxic
-8.32226-9.46797
Admet Unknown Alog P98
0
Molecular Surface Area
148.14148.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
34
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
7.962099.25589
Fda Maximum Daily Dose (Fdamdd)
0.2640.604
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.014712.1683
Admet Ext Ppb Applicability#Mdpvalue
0.9906630.99999
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
10.25467.13822
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0020430.002856
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0502420.992141
Quantitative Estimate Of Drug Likeness（Qed）
0.3080.401