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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2137
- Core Entity Id
- 5564
- Source Entity Count
- 1
- Preferred Name
- Tiglaldehyde
- Name En
- Pubchem Id
- 10336
- Smiles Canonical
- C/C=C(\C)C=O
- Molecular Formula
- C5H8O
- Molecular Weight
- 84.1180
- Inchikey
- ACWQBUSCFPJUPN-HWKANZROSA-N
- Inchi
- InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
- Isomeric Smiles
- C/C=C(\C)/C=O
- Cas Id
- Ob Score
- 75.5318
- Mol Logp
- 1.1515
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3440
- Polar Surface Area
- 17.0700
- Molecular Volume
- 78.5400
- Alogp
- 1.3630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-2-Butenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-2-Butenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-2-butenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-2-butenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-2-butenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-2-butenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tiglaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tiglaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tiglaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tiglaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2-Methyl-2-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-methylbut-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methylbut-2-en-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methylbut-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Methylcrotonaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-Butenal,2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-2-methyl-2-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
1115-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1115-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1115-11-3
Role
alias
Source
TCMBank
Preferred
No
Name
192619_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethylacrolein
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dimethylacrolein
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenal, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenal, 2-methyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenal, 2-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenal,2-methyl-(Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-METHYL-2-BUTENAL
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-(2E)-2-Butenal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-(E)-Crotonaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2(E)-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butenal, (E)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butenal, trans
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylbut-(E)-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylbut-2-en-1-al, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylcrotonaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methylcrotonaldehyde, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-(E)-2-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylbut-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylbut-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylbut-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
497-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
497-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
497-03-0
Role
alias
Source
TCMBank
Preferred
No
Name
6038-09-1
Role
alias
Source
TCMBank
Preferred
No
Name
89449_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O04M5
Role
alias
Source
TCMBank
Preferred
No
Name
ACWQBUSCFPJUPN-HYXAFXHYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24379
Role
alias
Source
TCMBank
Preferred
No
Name
Angelaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
CH3CH=C(CH3)CHO
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:88419
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonaldehyde, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonaldehyde, 2-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonaldehyde, 2-methyl-, (E)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylacrylaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
E-2-Methyl-2-butenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-2-Methyl-2-butenal
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-833-0
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3407
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3407
Role
alias
Source
TCMBank
Preferred
No
Name
NSC2179
Role
alias
Source
TCMBank
Preferred
No
Name
TIGLIC ALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
Tigaldehyde, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tiglaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglaldehyde (2-Methyl-2-butenal)
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglic acid aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tiglinaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglinaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Tiglinaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
W340707_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01577193
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2039911
Role
alias
Source
TCMBank
Preferred
No
Name
tiglaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2,3-Dimethylacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Methyl-2-butenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Methyl-2-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2-Methyl-2-butenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-Methylcrotonaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Tigaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Tiglaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-2-Butenal(2E)-2-Methyl-2-butenal(2Z)-2-methylbut-2-enal(E)-2-Methylbut-2-en-1-al(E)-2-Methylbut-2-enal(E)-2-Methylcrotonaldehyde(Z)-2-Butenal,2-methyl-(Z)-2-methylbut-2-enal(e)-2-methyl-2-butenal1115-11-3192619_ALDRICH2,3-Dimethylacrolein2-Butenal, 2-methyl-2-Butenal, 2-methyl-, (2E)-2-Butenal, 2-methyl-, (E)-2-Butenal,2-methyl-(Z)-2-Methyl-(2E)-2-Butenal2-Methyl-(E)-Crotonaldehyde2-Methyl-2(E)-butenal2-Methyl-2-butenal, (E)2-Methyl-2-butenal, trans2-Methylbut-(E)-2-enal2-Methylbut-2-en-1-al, (E)-2-Methylcrotonaldehyde2-Methylcrotonaldehyde, (E)-2-methyl-(E)-2-butenal2-methylbut-2-enal497-03-06038-09-189449_FLUKAAC1O04M5ACWQBUSCFPJUPN-HYXAFXHYSA-NAI3-24379AngelaldehydeCH3CH=C(CH3)CHOCHEBI:88419Crotonaldehyde, 2-methyl-Crotonaldehyde, 2-methyl-, (E)-Crotonaldehyde, 2-methyl-, (E)- (8CI)DimethylacrylaldehydE-2-Methyl-2-butenalEINECS 207-833-0FEMA 3407FEMA No. 3407NSC2179TIGLIC ALDEHYDETigaldehyde, trans-Tiglaldehyde (2-Methyl-2-butenal)Tiglic acid aldehydeTiglinaldehydeW340707_ALDRICHZINC01577193ZINC2039911trans-2,3-Dimethylacroleintrans-2-Methyl-2-butenaltrans-2-Methylcrotonaldehydetrans-Tigaldehydetrans-Tiglaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
1115-11-3
Herb
HBIN005952HBIN046408
Npass
NPC109034NPC269442
Tcmid
2135424323
Tcmsp
MOL010757
Sym Map
SMIT11753SMIT17942SMIT18587
Tcm Id
8581
Pub Chem
1033653219506028462
Tcmbank
TCMBANKIN018760TCMBANKIN028112TCMBANKIN051545
Etcm Ingredient
2-methyl-2-butenal
Itcmdb Generated
ITX-INGREDIENT-5E3B607268F5ITX-INGREDIENT-9BA59140BF7E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
3.43172
Jy
3.52761
Bic
0.92078
Cic
-1e-05
Phi
2.37747
Sic
1
Log D
1.363
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
1.363
Chi 0
4.99156
Chi 1
2.80806
Chi 2
1.92166
In Ch I
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Mol Wt
84.11799999999998
Pmi X
7.13752
Energy
0.93
Sc 3 C
1
Sc 3 P
4
Smiles
C([H])([H])([H])\C([H])=C(/C([H])([H])[H])\C(=O)[H]CC=C(C)C=O
Zagreb
20
Chi 3 C
0.28867
Chi 3 P
1.39384
Chi V 0
4.06294
Chi V 1
1.8904
Chi V 2
1.15054
Kappa 1
6
Kappa 2
3.2
Kappa 3
3
Mol Log P
1.1515
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.396
Chi 3 Ch
0
Dipole X
-0.11273
Dipole Y
0.75165
Dipole Z
0.00026
Iac Mean
1.2638
In Ch Ikey
ACWQBUSCFPJUPN-HWKANZROSA-N
Is Chiral
0
Ob Score
75.5318287875.53182975.532
Suppress
01
Tcm Name
细香葱
Admet Bbb
-0.006
Chi V 3 C
0.16666
Chi V 3 P
0.64123
Es Sum D O
9.667
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
0
Iac Total
17.6933
Jurs Rasa
0.79724
Jurs Rncg
0.6234
Jurs Rncs
29.5237
Jurs Rpcg
1
Jurs Rpcs
35.0213
Jurs Rpsa
0.20275
Jurs Sasa
233.575
Jurs Tasa
186.217
Jurs Tpsa
47.3586
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
28.9043
Shadow Xz
21.4428
Shadow Yz
14.3891
Shadow Nu
2.35999
Tcm Name2
XI XIANG CONG
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/8428.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.76005
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
5.40999
Kappa 2 Am
2.63675
Kappa 3 Am
2.40999
Num Hdonors
0
Num Chains
2
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
2.604
Es Sum Dss C
0.787
Es Sum S Ch3
3.607
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-163.533
Jurs Dpsa 3
26.6076
Jurs Fnsa 1
0.85006
Jurs Fnsa 2
-0.40669
Jurs Fnsa 3
-0.09219
Jurs Fpsa 1
0.14993
Jurs Fpsa 2
0.02172
Jurs Fpsa 3
0.02172
Jurs Pnsa 1
198.554
Jurs Pnsa 2
-94.9905
Jurs Pnsa 3
-21.5323
Jurs Ppsa 1
35.0213
Jurs Ppsa 3
5.07535
Jurs Wnsa 1
46.3773
Jurs Wnsa 2
-22.1874
Jurs Wnsa 3
-5.02941
Jurs Wpsa 1
8.18011
Jurs Wpsa 3
1.18547
Num Pi Bonds
0
Tcm Name En
Chive-Iike
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
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
1
Num H Donors
0
Admet Alog P98
1.363
Admet Ext Ppb
-2.69546
Drug Likeness
0.344
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
2
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.34849
Shadow Xyfrac
0.63919
Shadow Xzfrac
0.7859
Shadow Yzfrac
0.75095
Strain Energy
1.1
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
84.0575
Molecular Sasa
256.497
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.02436
Shadow Ylength
5.63533
Shadow Zlength
3.40015
Admet Bbb Level
2
Isomeric Smiles
C/C=C(\C)/C=O
Molecular Savol
224.783
Molecule Weight
84.13
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20413
Admet Solubility
-1.438
Canonical Smiles
CC=C(C)C=O
Herb Alias Names
trans-2-Methyl-2-butenalTiglic aldehyde497-03-0Tiglaldehyde(E)-2-Methylbut-2-enal1115-11-3Tiglinaldehyde2-methylbut-2-enal2,3-DimethylacroleinE-2-Methyl-2-butenal
Minimized Energy
-0.17
Molecular Weight
84.060
Molecular Volume
78.54
Molecular Weight
84.116484.1284.12 g/mol
Num Macro Chains
0
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Molecular Formula
C5H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11753.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.884
Admet Ext Hepatotoxic
-4.97933
Admet Unknown Alog P98
0
Molecular Surface Area
117.42
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
9.73449
Fda Maximum Daily Dose (Fdamdd)
0.535
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5894
Admet Ext Ppb Applicability#Mdpvalue
0.953137
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
7.80427
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000793
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.929843
Quantitative Estimate Of Drug Likeness（Qed）
0.344