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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39412
- Core Entity Id
- 73369
- Source Entity Count
- 1
- Preferred Name
- 1-cyano-2-hydroxymethylprop-1-ene-3-ol
- Name En
- Pubchem Id
- 5316227
- Smiles Canonical
- C(C(=CC#N)CO)O
- Molecular Formula
- C5H7NO2
- Molecular Weight
- 113.1160
- Inchikey
- DIBCQZAAUOUKOX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2
- Isomeric Smiles
- C(C(=CC#N)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5790
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4710
- Polar Surface Area
- 64.2500
- Molecular Volume
- 89.1700
- Alogp
- -0.5910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Cyano-2-hydroxymethylprop-1-ene-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-cyano-2-hydroxymethylprop-1-ene-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-cyano-2-hydroxymethylprop-1-ene-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-cyano-2-hydroxymethylprop-1-ene-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Butenenitrile, 4-hydroxy-3-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenenitrile, 4-hydroxy-3-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
29768-68-1
Role
alias
Source
HERB_v2
Preferred
No
Name
29768-68-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-(hydroxymethyl)-2-butenenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-(hydroxymethyl)-2-butenenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-(hydroxymethyl)but-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-(hydroxymethyl)but-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228958
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228958
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415698
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415698
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10931353
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10931353
Role
alias
Source
HERB_v2
Preferred
No
Name
假苦瓜;倒地铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA KU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balloonvine Heartseed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Butenenitrile, 4-hydroxy-3-(hydroxymethyl)-29768-68-14-hydroxy-3-(hydroxymethyl)-2-butenenitrile4-hydroxy-3-(hydroxymethyl)but-2-enenitrileCHEBI:228958DTXSID80415698SCHEMBL10931353假苦瓜;倒地铃JIA KU GUABalloonvine Heartseed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002458
Npass
NPC257956
Tcmid
4452
Pub Chem
5316227
Tcmbank
TCMBANKIN014738TCMBANKIN050733
Etcm Ingredient
1-Cyano-2-hydroxymethylprop-1-ene-3-ol
Itcmdb Generated
ITX-INGREDIENT-C6FDFD0EF001ITX-INGREDIENT-4AA1A8166573
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
3.58618
Jy
3.76115
Bic
0.75257
Cic
0.5
Phi
3.85438
Sic
0.83333
Log D
-0.591
Sc 0
8
Sc 1
7
Sc 2
7
Alog P
-0.591
Chi 0
6.40577
Chi 1
3.84606
Chi 2
2.47119
In Ch I
InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2
Mol Wt
113.116
Pmi X
16.9763
Energy
5.06
Sc 3 C
1
Sc 3 P
7
Smiles
C(C(=CC#N)CO)O
Zagreb
28
Chi 3 C
0.20412
Chi 3 P
1.85162
Chi V 0
4.3332
Chi V 1
2.14051
Chi V 2
1.24791
Kappa 1
8
Kappa 2
5.14285
Kappa 3
3.67346
Mol Log P
-0.57902
Sc 3 Ch
0
Alog P Mr
29.85
Chi 3 Ch
0
Dipole X
0.88183
Dipole Y
-1.57065
Dipole Z
0.00066
Iac Mean
1.68948
In Ch Ikey
DIBCQZAAUOUKOX-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
假苦瓜;倒地铃
Admet Bbb
-1.358
Chi V 3 C
0.14433
Chi V 3 P
0.67485
Es Sum D O
0
Es Sum T N
7.95
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
0
Hbd Count
2
Iac Total
25.3422
Jurs Rasa
0.6757
Jurs Rncg
0.39743
Jurs Rncs
14.2228
Jurs Rpcg
0.37188
Jurs Rpcs
7.99395
Jurs Rpsa
0.32429
Jurs Sasa
260.353
Jurs Tasa
175.922
Jurs Tpsa
84.4312
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
35.1332
Shadow Xz
24.3623
Shadow Yz
15.4723
Shadow Nu
2.65026
Tcm Name2
JIA KU GUA
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/1799.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.80126
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
16.555
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
1.687
Kappa 1 Am
7.14999
Kappa 2 Am
4.3126
Kappa 3 Am
2.91012
Num Hdonors
2
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
1
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
1.124
Es Sum Dss C
0.34
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
-20.7588
Jurs Dpsa 3
50.0428
Jurs Fnsa 1
0.53986
Jurs Fnsa 2
-0.53233
Jurs Fnsa 3
-0.16445
Jurs Fpsa 1
0.46013
Jurs Fpsa 2
0.11294
Jurs Fpsa 3
0.02777
Jurs Pnsa 1
140.556
Jurs Pnsa 2
-138.592
Jurs Pnsa 3
-42.8126
Jurs Ppsa 1
119.797
Jurs Ppsa 3
7.23026
Jurs Wnsa 1
36.5941
Jurs Wnsa 2
-36.0828
Jurs Wnsa 3
-11.1464
Jurs Wpsa 1
31.1895
Jurs Wpsa 3
1.88241
Num Pi Bonds
0
Tcm Name En
Balloonvine Heartseed
Admet Psa 2 D
64.566
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-0.492
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
3
Num H Donors
2
Admet Alog P98
-0.591
Admet Ext Ppb
-6.10964
Drug Likeness
0.471
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
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
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.87621
Shadow Xyfrac
0.64796
Shadow Xzfrac
0.79468
Shadow Yzfrac
0.75627
Strain Energy
3.56
Es Count Ss Ch2
2
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
113.048
Molecular Sasa
281.807
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.01375
Shadow Ylength
6.01533
Shadow Zlength
3.40108
Admet Bbb Level
3
Isomeric Smiles
C(C(=CC#N)CO)O
Molecular Savol
249.92
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.42088
Admet Solubility
1.182
Canonical Smiles
C(C(=CC#N)CO)O
Herb Alias Names
4-hydroxy-3-(hydroxymethyl)but-2-enenitrile2-Butenenitrile, 4-hydroxy-3-(hydroxymethyl)-29768-68-1SCHEMBL10931353DTXSID80415698CHEBI:2289584-hydroxy-3-(hydroxymethyl)-2-butenenitrile
Minimized Energy
1.5
Molecular Weight
113.050
Molecular Volume
89.17
Molecular Weight
113.11 g/mol
Num Macro Chains
0
Molecular Formula
C5H7NO2
Molecular Formula
C5H7NO2
Molecular Formula
C5H7NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
128.091
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.131
Admet Ext Hepatotoxic
-2.31537
Admet Unknown Alog P98
0
Molecular Surface Area
140.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
64.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.454
Admet Ext Ppb Applicability#Md
9.04655
Fda Maximum Daily Dose (Fdamdd)
0.343
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1437
Admet Ext Ppb Applicability#Mdpvalue
0.996013
Molecular Fractional Polar Surface Area
0.456
Admet Ext Hepatotoxic Applicability#Md
9.95184
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094454
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.099759
Quantitative Estimate Of Drug Likeness（Qed）
0.471