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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29080
- Core Entity Id
- 35508
- Source Entity Count
- 1
- Preferred Name
- Papite
- Name En
- Pubchem Id
- 7847
- Smiles Canonical
- C=CC=O
- Molecular Formula
- C3H4O
- Molecular Weight
- 56.0640
- Inchikey
- HGINCPLSRVDWNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
- Isomeric Smiles
- C=CC=O
- Cas Id
- 25314-61-8
- Ob Score
- 31.0360
- Mol Logp
- 0.3713
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3130
- Polar Surface Area
- 17.0700
- Molecular Volume
- 45.6100
- Alogp
- 0.5150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Papite
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Papite
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Papite
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Papite
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
01679_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
01680_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
107-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
107-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
107-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
110221_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenal
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenal,homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
25068-14-8
Role
alias
Source
TCMBank
Preferred
No
Name
25314-61-8
Role
alias
Source
TCMBank
Preferred
No
Name
48501_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
4S8501_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
5S06230_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
ACROLEIN
Role
alias
Source
HERB_v2
Preferred
No
Name
ACROLEIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-24160
Role
alias
Source
TCMBank
Preferred
No
Name
Acraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Acraldehydeacroleina
Role
alias
Source
TCMBank
Preferred
No
Name
Acraldehydeacroleina [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
Acrolein,inhibited
Role
alias
Source
TCMBank
Preferred
No
Name
Acrolein,inhibited [UN1092] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Acroleina [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Acroleine
Role
alias
Source
TCMBank
Preferred
No
Name
Acroleine [Dutch,French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylaldehyd [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Acrylic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Acrylic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acrylic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Acrylic aldehyde,inhibited
Role
alias
Source
TCMBank
Preferred
No
Name
Akrolein
Role
alias
Source
TCMBank
Preferred
No
Name
Akrolein [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Akroleina
Role
alias
Source
TCMBank
Preferred
No
Name
Akroleina [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Aldehyde acrylique
Role
alias
Source
TCMBank
Preferred
No
Name
Aldehyde acrylique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Aldeide acrilica
Role
alias
Source
TCMBank
Preferred
No
Name
Aldeide acrilica [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aqualin
Role
alias
Source
HERB_v2
Preferred
No
Name
Aqualin
Role
alias
Source
TCMBank
Preferred
No
Name
Aqualin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aqualine
Role
alias
Source
TCMBank
Preferred
No
Name
Biocide
Role
alias
Source
TCMBank
Preferred
No
Name
C01471
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3278
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15368
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 009
Role
alias
Source
TCMBank
Preferred
No
Name
Crolean
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-453-4
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 000701
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylene aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylene aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylene aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 177
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C3H4O/c1-2-3-4/h2-3H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Magnacide
Role
alias
Source
TCMBank
Preferred
No
Name
Magnacide H
Role
alias
Source
TCMBank
Preferred
No
Name
Magnacide H and B
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091484-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 8819
Role
alias
Source
TCMBank
Preferred
No
Name
Prop-2-en-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
Propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
Propenal
Role
alias
Source
TCMBank
Preferred
No
Name
Propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propenal [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Propenal,inhibited
Role
alias
Source
TCMBank
Preferred
No
Name
Propenaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Propylene aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. P003
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number P003
Role
alias
Source
TCMBank
Preferred
No
Name
Slimicide
Role
alias
Source
TCMBank
Preferred
No
Name
UN1092
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VH1U1
Role
alias
Source
TCMBank
Preferred
No
Name
polyacrolein
Role
alias
Source
TCMBank
Preferred
No
Name
prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Acrolein
Role
alias
Source
TCMBank
Preferred
No
Name
2-propenal
Role
preferred
Source
ETCM_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
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.
01679_FLUKA01680_FLUKA107-02-8110221_ALDRICH2-Propen-1-one2-Propenal2-Propenal,homopolymer25068-14-825314-61-848501_SUPELCO4S8501_SUPELCO5S06230_SUPELCOACROLEINAI3-24160AcraldehydeAcraldehydeacroleinaAcraldehydeacroleina [Italian]Acrolein,inhibitedAcrolein,inhibited [UN1092] [Poison]Acroleina [Italian]AcroleineAcroleine [Dutch,French]AcrylaldehydAcrylaldehyd [German]AcrylaldehydeAcrylic aldehydeAcrylic aldehyde,inhibitedAkroleinAkrolein [Czech]AkroleinaAkroleina [Polish]Aldehyde acryliqueAldehyde acrylique [French]Aldeide acrilicaAldeide acrilica [Italian]Allyl aldehydeAqualinAqualineBiocideC01471CCRIS 3278CHEBI:15368Caswell No. 009CroleanEINECS 203-453-4EPA Pesticide Chemical Code 000701Ethylene aldehydeHSDB 177InChI=1/C3H4O/c1-2-3-4/h2-3H,1HMagnacideMagnacide HMagnacide H and BNCGC00091484-01NSC 8819Prop-2-en-1-alPropenalPropenal [Czech]Propenal,inhibitedPropenaldehydePropylene aldehydeRCRA waste no. P003RCRA waste number P003SlimicideUN1092WLN: VH1U1polyacroleinprop-2-enaltrans-Acrolein花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
25314-61-8
Hit
C0859
Herb
HBIN006339HBIN038800
Npass
NPC235797
Tcmid
37776
Tcmsp
MOL005979
Sym Map
SMIT07662
Pub Chem
7847
Tcmbank
TCMBANKIN058024TCMBANKIN007141
Etcm Ingredient
2-propenal
Itcmdb Generated
ITX-INGREDIENT-580028AA92DEITX-INGREDIENT-861E361EFBD1
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
2.62634
Jy
2.76652
Bic
0.43067
Cic
1
Phi
2.05452
Sic
0.5
Log D
0.515
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredients
Alog P
0.515
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
Mol Wt
56.064
Pmi X
0.78349
Cas Id
25314-61-8
Energy
1.07
Sc 3 C
0
Sc 3 P
1
Smiles
C=CC=O
Zagreb
10
37 Flag
37
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
2.27005
Chi V 1
0.97728
Chi V 2
0.37178
C Count
3
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
0.3713
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
16.441
Chi 3 Ch
0
Dipole X
-0.10578
Dipole Y
-0.51479
Dipole Z
-0.00019
Iac Mean
1.40563
In Ch Ikey
HGINCPLSRVDWNT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.03631.03630431.03630421
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.269
Chi V 3 C
0
Chi V 3 P
0.09622
Es Sum D O
9.055
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
1
Hbd Count
0
Iac Total
11.2451
Jurs Rasa
0.71945
Jurs Rncg
0.7044
Jurs Rncs
37.2841
Jurs Rpcg
1
Jurs Rpcs
34.7798
Jurs Rpsa
0.28054
Jurs Sasa
188.668
Jurs Tasa
135.738
Jurs Tpsa
52.9302
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
19.559
Shadow Xz
17.6182
Shadow Yz
10.5129
Shadow Nu
1.9845
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/2-propenal.mol2
Chi V 3 Ch
0
Dipole Mag
0.52554
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
3.41
Kappa 2 Am
2.41
Kappa 3 Am
4.84902
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
3.111
Es Sum Dds N
0
Es Sum Ds Ch
1.833
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-119.108
Jurs Dpsa 3
28.211
Jurs Fnsa 1
0.81565
Jurs Fnsa 2
-0.34571
Jurs Fnsa 3
-0.1234
Jurs Fpsa 1
0.18434
Jurs Fpsa 2
0.02613
Jurs Fpsa 3
0.02613
Jurs Pnsa 1
153.888
Jurs Pnsa 2
-65.2236
Jurs Pnsa 3
-23.2807
Jurs Ppsa 1
34.7798
Jurs Ppsa 3
4.93033
Jurs Wnsa 1
29.0338
Jurs Wnsa 2
-12.3056
Jurs Wnsa 3
-4.39233
Jurs Wpsa 1
6.56182
Jurs Wpsa 3
0.93019
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
0.515
Admet Ext Ppb
-3.46398
Drug Likeness
0.313
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
4
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.37789
Shadow Xyfrac
0.68181
Shadow Xzfrac
0.76797
Shadow Yzfrac
0.72727
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
56.0262
Molecular Sasa
213.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.74735
Shadow Ylength
4.25151
Shadow Zlength
3.40002
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
C=CC=O
Molecular Savol
190.23
Molecule Weight
56.07
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22917
Admet Solubility
-0.483
Canonical Smiles
C=CC=O
Herb Alias Names
ACROLEINAcrylaldehyde2-Propenal107-02-8PropenalAcrylic aldehydeprop-2-enalAllyl aldehydeEthylene aldehydeAqualin
Minimized Energy
-0.03
Molecular Weight
56.030
Molecular Volume
45.61
Molecular Weight
56.06
Num Macro Chains
0
Molecular Formula
C3H4O
Molecular Formula
C3H4O
Molecular Formula
C3H4O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
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
-0.266
Admet Ext Hepatotoxic
-4.69574
Admet Unknown Alog P98
0
Molecular Surface Area
76.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.203
Admet Ext Ppb Applicability#Md
9.83162
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.92443
Admet Ext Ppb Applicability#Mdpvalue
0.938338
Molecular Fractional Polar Surface Area
0.223
Admet Ext Hepatotoxic Applicability#Md
7.04929
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130329
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99453
Quantitative Estimate Of Drug Likeness（Qed）
0.313