Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9603
- Core Entity Id
- 13841
- Source Entity Count
- 1
- Preferred Name
- Acrylic acid
- Name En
- Pubchem Id
- 6581
- Smiles Canonical
- C=CC(=O)O
- Molecular Formula
- C3H4O2
- Molecular Weight
- 72.0630
- Inchikey
- NIXOWILDQLNWCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
- Isomeric Smiles
- C=CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2570
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4510
- Polar Surface Area
- 37.2900
- Molecular Volume
- 56.5900
- Alogp
- 0.4930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acrylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acrylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acrylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
79-10-7
Role
alias
Source
HERB_v2
Preferred
No
Name
79-10-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACRYLATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACRYLATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Acroleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acroleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylenecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylenecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Propene acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Propene acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
acrylicacid
Role
alias
Source
TCMBank
Preferred
No
Name
prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
孔石莼;水松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KONG SHI CHUN;SHUI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pertusate Ulva Frond;FragiIe Codium Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Propenoic acid79-10-7ACRYLATEAcroleic acidEthylenecarboxylic acidPropene acidPropenoic acidVinylformic acidacrylicacidprop-2-enoic acid孔石莼;水松KONG SHI CHUN;SHUI SONGPertusate Ulva Frond;FragiIe Codium Frond
Cross References
Trusted external identifiers retained for this final record.
Hit
C0575
Herb
HBIN014621
Tcmid
26079578
Pub Chem
6581
Tcmbank
TCMBANKIN033018TCMBANKIN054810
Itcmdb Generated
ITX-INGREDIENT-B3C8972C4784
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
3.00843
Jy
3.26884
Bic
0.89824
Cic
0
Phi
1.45672
Sic
0.99999
Log D
-0.973
Sc 0
5
Sc 1
4
Sc 2
4
Alog P
0.493
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Mol Wt
72.06299999999999
Pmi X
6.41806
Energy
1.48
Sc 3 C
1
Sc 3 P
2
Smiles
C=CC(=O)O
Zagreb
16
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
2.63991
Chi V 1
1.12465
Chi V 2
0.54236
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
0.257
Sc 3 Ch
0
Alog P Mr
17.366
Chi 3 Ch
0
Dipole X
-0.51045
Dipole Y
0.26609
Dipole Z
-0.00012
Iac Mean
1.53049
In Ch Ikey
NIXOWILDQLNWCW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
孔石莼;水松
Admet Bbb
-0.605
Chi V 3 C
0.0527
Chi V 3 P
0.17462
Es Sum D O
9.249
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
1
Hbd Count
0
Iac Total
13.7744
Jurs Rasa
0.47001
Jurs Rncg
0.48076
Jurs Rncs
26.0651
Jurs Rpcg
0.98892
Jurs Rpcs
9.55402
Jurs Rpsa
0.52998
Jurs Sasa
205.033
Jurs Tasa
96.3689
Jurs Tpsa
108.664
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
22.7396
Shadow Xz
17.811
Shadow Yz
12.9038
Shadow Nu
2.01356
Tcm Name2
KONG SHI CHUN;SHUI SONG
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/172.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
0.57564
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
7.604
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.36999
Kappa 2 Am
1.66673
Kappa 3 Am
3.36999
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
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
2.96
Es Sum Dds N
0
Es Sum Ds Ch
0.833
Es Sum Dss C
-0.982
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
-119.05
Jurs Dpsa 3
38.2131
Jurs Fnsa 1
0.79031
Jurs Fnsa 2
-0.53978
Jurs Fnsa 3
-0.17258
Jurs Fpsa 1
0.20968
Jurs Fpsa 2
0.0598
Jurs Fpsa 3
0.0138
Jurs Pnsa 1
162.041
Jurs Pnsa 2
-110.672
Jurs Pnsa 3
-35.3826
Jurs Ppsa 1
42.9917
Jurs Ppsa 3
2.83049
Jurs Wnsa 1
33.2238
Jurs Wnsa 2
-22.6914
Jurs Wnsa 3
-7.25461
Jurs Wpsa 1
8.81471
Jurs Wpsa 3
0.58034
Num Pi Bonds
0
Tcm Name En
Pertusate Ulva Frond;FragiIe Codium Frond
Admet Psa 2 D
38.116
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
2
Num H Donors
1
Admet Alog P98
0.493
Admet Ext Ppb
-4.29557
Drug Likeness
0.451
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
1
Es Count Dss C
1
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
5
Rad Of Gyration
1.48367
Shadow Xyfrac
0.63956
Shadow Xzfrac
0.76507
Shadow Yzfrac
0.73076
Strain Energy
1.59
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
72.0211
Molecular Sasa
220.889
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.84657
Shadow Ylength
5.19311
Shadow Zlength
3.40023
Admet Bbb Level
3
Isomeric Smiles
C=CC(=O)O
Molecular Savol
196.483
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.80626
Admet Solubility
-0.099
Canonical Smiles
C=CC(=O)O
Herb Alias Names
2-Propenoic acid79-10-7prop-2-enoic acidPropenoic acidVinylformic acidAcroleic acidEthylenecarboxylic acidPropene acidACRYLATE
Minimized Energy
-0.11
Molecular Volume
56.59
Molecular Weight
72.06 g/mol
Num Macro Chains
0
Molecular Formula
C3H4O2
Molecular Formula
C3H4O2
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.338
Admet Ext Hepatotoxic
-3.19094
Admet Unknown Alog P98
0
Molecular Surface Area
87.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.357
Admet Ext Ppb Applicability#Md
9.15921
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2008
Admet Ext Ppb Applicability#Mdpvalue
0.993624
Molecular Fractional Polar Surface Area
0.428
Admet Ext Hepatotoxic Applicability#Md
6.9464
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.086558
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996483