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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2038
- Core Entity Id
- 5454
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxy-propylene
- Name En
- Pubchem Id
- 141483
- Smiles Canonical
- CC(=C)O
- Molecular Formula
- C3H6O
- Molecular Weight
- 58.0800
- Inchikey
- NARVIWMVBMUEOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3
- Isomeric Smiles
- CC(=C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0780
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4130
- Polar Surface Area
- 20.2300
- Molecular Volume
- 55.2200
- Alogp
- 0.6090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxy-Propylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hydroxy-propylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxy-propylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-propylene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-acetoxy-1-propene(1-propen-2-ol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-acetoxy-1-propene(1-propen-2-ol)
Role
alias
Source
HERB_v2
Preferred
No
Name
29456-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
29456-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH2=C(OH)CH3
Role
alias
Source
HERB_v2
Preferred
No
Name
CH2=C(OH)CH3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20183662
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20183662
Role
alias
Source
itcmdb_public
Preferred
No
Name
NARVIWMVBMUEOG-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NARVIWMVBMUEOG-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-acetoxy-1-propene(1-propen-2-ol)29456-04-0CH2=C(OH)CH3DTXSID20183662NARVIWMVBMUEOG-UHFFFAOYSA-NPropen-2-ol大蒜DA SUANGarIic
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005827
Tcmid
10662
Sym Map
SMIT15908
Pub Chem
141483
Tcmbank
TCMBANKIN003156TCMBANKIN056158
Itcmdb Generated
ITX-INGREDIENT-128BF20DCA9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.69386
Jy
2.83864
Bic
0.75
Cic
0.5
Phi
0.99009
Sic
0.75
Log D
0.609
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients
Alog P
0.609
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3
Mol Wt
58.08000000000001
Pmi X
6.17908
Energy
0.48
Sc 3 C
1
Sc 3 P
0
Smiles
CC(=C)O
Zagreb
12
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
2.65432
Chi V 1
1.07716
Chi V 2
0.73527
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
1.078
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
17.485
Chi 3 Ch
0
Dipole X
-0.04437
Dipole Y
-0.33134
Dipole Z
-0.00002
Iac Mean
1.29546
In Ch Ikey
NARVIWMVBMUEOG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大蒜
Admet Bbb
-0.295
Chi V 3 C
0.15811
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
1
Iac Total
12.9546
Jurs Rasa
0.72347
Jurs Rncg
0.79899
Jurs Rncs
42.6337
Jurs Rpcg
1
Jurs Rpcs
8.45341
Jurs Rpsa
0.27652
Jurs Sasa
192.961
Jurs Tasa
139.602
Jurs Tpsa
53.3588
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
20.2068
Shadow Xz
14.4827
Shadow Yz
13.8722
Shadow Nu
1.66805
Tcm Name2
DA SUAN
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/4167.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.33429
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
7.861
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.7
Kappa 2 Am
1.07037
Kappa 3 Am
0
Num Hdonors
1
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
0
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
0
Es Sum Dss C
0.166
Es Sum S Ch3
1.527
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-176.054
Jurs Dpsa 3
25.8301
Jurs Fnsa 1
0.95619
Jurs Fnsa 2
-0.4382
Jurs Fnsa 3
-0.13219
Jurs Fpsa 1
0.0438
Jurs Fpsa 2
0.00168
Jurs Fpsa 3
0.00168
Jurs Pnsa 1
184.508
Jurs Pnsa 2
-84.5554
Jurs Pnsa 3
-25.5059
Jurs Ppsa 1
8.45341
Jurs Ppsa 3
0.32422
Jurs Wnsa 1
35.6027
Jurs Wnsa 2
-16.3159
Jurs Wnsa 3
-4.92164
Jurs Wpsa 1
1.63117
Jurs Wpsa 3
0.06256
Num Pi Bonds
0
Tcm Name En
GarIic
Admet Psa 2 D
20.815
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
1
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
1
Admet Alog P98
0.609
Admet Ext Ppb
-4.50788
Drug Likeness
0.413
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
0
Es Count Dss C
1
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
4
Rad Of Gyration
1.06562
Shadow Xyfrac
0.65147
Shadow Xzfrac
0.75095
Shadow Yzfrac
0.74603
Strain Energy
0.48
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
58.0419
Molecular Sasa
212.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.6718
Shadow Ylength
5.4686
Shadow Zlength
3.40025
Admet Bbb Level
2
Isomeric Smiles
CC(=C)O
Molecular Savol
185.518
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.42898
Admet Solubility
-0.114
Canonical Smiles
CC(=C)O
Herb Alias Names
Propen-2-ol29456-04-02-acetoxy-1-propene(1-propen-2-ol)CH2=C(OH)CH3DTXSID20183662NARVIWMVBMUEOG-UHFFFAOYSA-N
Minimized Energy
0
Molecular Volume
55.22
Molecular Weight
58.0791
Molecule Formula
C3H6O
Num Macro Chains
0
Molecular Formula
C3H6O
Molecular Formula
C3H6O
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.016
Admet Ext Hepatotoxic
-2.65335
Admet Unknown Alog P98
0
Molecular Surface Area
83.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
9.27109
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.52576
Admet Ext Ppb Applicability#Mdpvalue
0.990103
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
7.74932
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.220754
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.939492