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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1695
- Core Entity Id
- 5074
- Source Entity Count
- 1
- Preferred Name
- 2-butenal
- Name En
- Pubchem Id
- 447466
- Smiles Canonical
- C/C=C/C=O
- Molecular Formula
- C4H6O
- Molecular Weight
- 70.0910
- Inchikey
- MLUCVPSAIODCQM-NSCUHMNNSA-N
- Inchi
- InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
- Isomeric Smiles
- C/C=C/C=O
- Cas Id
- Ob Score
- 64.9860
- Mol Logp
- 0.7614
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3290
- Polar Surface Area
- 17.0700
- Molecular Volume
- 64.1400
- Alogp
- 0.9170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crotonaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2- Butenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Butenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-butenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-butenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crotonaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crotonaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crotonaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crotonaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-but-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-but-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Crotonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Crotonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenal
Role
alias
Source
HERB_v2
Preferred
No
Name
CROTONALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CROTONALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonal
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylpropenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylpropenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Crotonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Crotonaldehyde
Role
alias
Source
itcmdb_public
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.
Crotonaldehyde2- Butenal花椒Zanthoxylum schinifoliumPricklyash peel(2E)-but-2-enal(E)-Crotonaldehyde123-73-9CrotonalCrotonic aldehydeCrotylaldehydeMethylpropenaltrans-Crotonaldehyde17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
123-73-9
Hit
C1262
Herb
HBIN005419HBIN021751HBIN024626
Npass
NPC184373NPC8466
Tcmid
230713309037584
Tcmsp
MOL005999
Sym Map
SMIT07680
Tcm Id
5431
Pub Chem
447466
Tcmbank
TCMBANKIN032710TCMBANKIN059435
Etcm Ingredient
2-Butenal
Itcmdb Generated
ITX-INGREDIENT-37ACCE38EB21ITX-INGREDIENT-59A94DA94512
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.84572
Jy
2.95007
Bic
0.89824
Cic
0
Phi
3.00761
Sic
0.99999
Log D
0.917
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
0.917
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Mol Wt
70.09100000000001
Pmi X
1.24003
Energy
1
Sc 3 C
0
Sc 3 P
2
Smiles
C([H])(=O)\C([H])=C([H])\C([H])([H])[H]CC=CC=O
Zagreb
14
37 Flag
37
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.14029
Chi V 1
1.47971
Chi V 2
0.66186
C Count
4
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
0.7614000000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
22.114
Chi 3 Ch
0
Dipole X
0.08237
Dipole Y
-0.59614
Dipole Z
-0.00052
Iac Mean
1.32217
In Ch Ikey
MLUCVPSAIODCQM-NSCUHMNNSA-N
Is Chiral
0
Ob Score
64.98664.986029
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.144
Chi V 3 C
0
Chi V 3 P
0.27101
Es Sum D O
9.318
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
1
Hbd Count
0
Iac Total
14.544
Jurs Rasa
0.7547
Jurs Rncg
0.65462
Jurs Rncs
34.7895
Jurs Rpcg
1
Jurs Rpcs
35.2628
Jurs Rpsa
0.24529
Jurs Sasa
216.658
Jurs Tasa
163.513
Jurs Tpsa
53.1445
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
23.9995
Shadow Xz
21.4119
Shadow Yz
10.0464
Shadow Nu
2.35674
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Crotonaldehyde.mol2
Chi V 3 Ch
0
Dipole Mag
0.6018
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
4.40999
Kappa 2 Am
3.40999
Kappa 3 Am
3.40999
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
3.881
Es Sum Dss C
0
Es Sum S Ch3
1.8
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.132
Jurs Dpsa 3
27.5061
Jurs Fnsa 1
0.83724
Jurs Fnsa 2
-0.38183
Jurs Fnsa 3
-0.10385
Jurs Fpsa 1
0.16275
Jurs Fpsa 2
0.02311
Jurs Fpsa 3
0.02311
Jurs Pnsa 1
181.395
Jurs Pnsa 2
-82.7255
Jurs Pnsa 3
-22.4981
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
5.00803
Jurs Wnsa 1
39.3006
Jurs Wnsa 2
-17.9231
Jurs Wnsa 3
-4.87439
Jurs Wpsa 1
7.63996
Jurs Wpsa 3
1.08502
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
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
0.917
Admet Ext Ppb
-3.40046
Drug Likeness
0.329
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
6
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.1772
Shadow Xyfrac
0.72938
Shadow Xzfrac
0.7859
Shadow Yzfrac
0.71957
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
70.0419
Molecular Sasa
239.253
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.01305
Shadow Ylength
4.10627
Shadow Zlength
3.40005
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C/C=C/C=O
Molecular Savol
211.749
Molecule Weight
70.1
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03283
Admet Solubility
-0.919
Canonical Smiles
CC=CC=O
Herb Alias Names
CROTONALDEHYDECrotonalCrotylaldehyde(2E)-but-2-enal123-73-9trans-Crotonaldehyde(E)-CrotonaldehydeMethylpropenalCrotonic aldehyde
Minimized Energy
-0.1
Molecular Weight
70.040
Molecular Volume
64.14
Molecular Weight
70.089870.09 g/mol
Num Macro Chains
0
Molecular Formula
C4H6O
Molecular Formula
C4H6O
Molecular Formula
C4H6O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
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
-0.711
Admet Ext Hepatotoxic
-6.87894
Admet Unknown Alog P98
0
Molecular Surface Area
95.99
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
0.181
Admet Ext Ppb Applicability#Md
9.2685
Fda Maximum Daily Dose (Fdamdd)
0.360
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4647
Admet Ext Ppb Applicability#Mdpvalue
0.990201
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
7.55447
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001054
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.96578
Quantitative Estimate Of Drug Likeness（Qed）
0.329