ITCMDBv1
IngredientID 29271

Pedatisectine e

C9H14N2O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29271
Core Entity Id
35721
Source Entity Count
1
Preferred Name
Pedatisectine e
Name En
Pubchem Id
5319784
Smiles Canonical
CC1=CN=C(C=N1)C(C(C(CO)O)O)O
Molecular Formula
C9H14N2O4
Molecular Weight
214.2210
Inchikey
ZHCOCLGEHTXBQU-UHFFFAOYSA-N
Inchi
InChI=1S/C9H14N2O4/c1-5-2-11-6(3-10-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3
Isomeric Smiles
CC1=CN=C(C=N1)C(C(C(CO)O)O)O
Cas Id
163181-57-5
Ob Score
12.0990
Mol Logp
-1.4675
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4870
Polar Surface Area
106.7000
Molecular Volume
171.4900
Alogp
-2.0040

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Pedatisectine E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pedatisectine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pedatisectine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pedatisectine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pedatisectine E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(5-Methylpyrazin-2-yl)butane-1,2,3,4-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-Methylpyrazin-2-yl)butane-1,2,3,4-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
163181-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
163181-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10903154
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10903154
Role
alias
Source
HERB_v2
Preferred
No
Name
NoName_3752
Role
alias
Source
itcmdb_public
Preferred
No
Name
NoName_3752
Role
alias
Source
HERB_v2
Preferred
No
Name
pedatisectine e
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pedatisectine E;2-methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazine;2-methyl-5-(1',2',3',4'-tetrahydroxybutyl)pyrazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
掌叶半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG YE BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,3R)-1-(5-methylpyrazin-2-yl)butane-1,2,3,4-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Butanetetrol, 1-(6-methylpyrazinyl)-, (1R-(1R*,2S*,3R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13532-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-6-arabotetrahydroxybutylpyrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0016041
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-(5-Methylpyrazin-2-yl)butane-1,2,3,4-tetraol163181-57-5DTXSID10903154NoName_37522-Methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazinepedatisectine E;2-methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazine;2-methyl-5-(1',2',3',4'-tetrahydroxybutyl)pyrazine掌叶半夏ZHANG YE BAN XIAPedate Pinellia(1R,2S,3R)-1-(5-methylpyrazin-2-yl)butane-1,2,3,4-tetrol1,2,3,4-Butanetetrol, 1-(6-methylpyrazinyl)-, (1R-(1R*,2S*,3R*))-13532-06-42-Methyl-6-arabotetrahydroxybutylpyrazineBRN 0016041

Cross References

Trusted external identifiers retained for this final record.

Cas
163181-57-5
Herb
HBIN039039HBIN005959HBIN005979
Tcmid
1474431681
Tcmsp
MOL010018
Sym Map
SMIT11097
Tcm Id
23620
Pub Chem
5319784202926
Tcmbank
TCMBANKIN019636TCMBANKIN023253TCMBANKIN060042
Etcm Ingredient
pedatisectine E2-Methyl-3-(1',2',3',4'-tetrahydroxybutyl)pyrazine
Itcmdb Generated
ITX-INGREDIENT-B17974C5233CITX-INGREDIENT-1BF57F263944ITX-INGREDIENT-9BCF39E4D21E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05656
Jx
2.61998
Jy
2.79253
Bic
0.733
Cic
0.85032
Phi
4.09984
Sic
0.78235
Log D
-2.004
Sc 0
15
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
-2.004
Chi 0
11.4223
Chi 1
7.05774
Chi 2
6.12371
In Ch I
InChI=1S/C9H14N2O4/c1-5-2-11-6(3-10-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3
Mol Wt
214.221
Pmi X
41.5149
Cas Id
163181-57-5
Energy
15.89
Sc 3 C
5
Sc 3 P
24
Smiles
CC1=CN=C(C=N1)C(C(C(CO)O)O)O
Zagreb
70
Chi 3 C
1.07594
Chi 3 P
5.17494
Chi V 0
8.27713
Chi V 1
4.49537
Chi V 2
3.26799
Kappa 1
13.0667
Kappa 2
5.91499
Kappa 3
3.5
Mol Log P
-1.46748
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.592
Chi 3 Ch
0
Dipole X
2.36319
Dipole Y
3.59112
Dipole Z
-0.76634
Iac Mean
1.69135
In Ch Ikey
ZHCOCLGEHTXBQU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.09912.0990145812.099015
Suppress
0
Tcm Name
掌叶半夏
Chi V 3 C
0.46964
Chi V 3 P
2.00871
Es Sum D O
0
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
2
Hbd Count
4
Iac Total
49.0491
Jurs Rasa
0.53507
Jurs Rncg
0.18866
Jurs Rncs
9.62212
Jurs Rpcg
0.18997
Jurs Rpcs
1.83531
Jurs Rpsa
0.46492
Jurs Sasa
378.712
Jurs Tasa
202.64
Jurs Tpsa
176.072
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
59.1393
Shadow Xz
41.935
Shadow Yz
21.015
Shadow Nu
3.12956
Tcm Name2
ZHANG YE BAN XIA
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5863.mol2
Reference
477
Chi V 3 Ch
0
Dipole Mag
4.3667
Es Sum Aa N
7.74
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
36.631
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9918
Kappa 2 Am
5.12829
Kappa 3 Am
2.93277
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
2.753
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.836
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.738
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-107.237
Jurs Dpsa 3
75.754
Jurs Fnsa 1
0.64158
Jurs Fnsa 2
-1.33824
Jurs Fnsa 3
-0.17469
Jurs Fpsa 1
0.35841
Jurs Fpsa 2
0.23759
Jurs Fpsa 3
0.02534
Jurs Pnsa 1
242.975
Jurs Pnsa 2
-506.807
Jurs Pnsa 3
-66.154
Jurs Ppsa 1
135.738
Jurs Ppsa 3
9.6
Jurs Wnsa 1
92.0175
Jurs Wnsa 2
-191.934
Jurs Wnsa 3
-25.0533
Jurs Wpsa 1
51.4056
Jurs Wpsa 3
3.63564
Num Pi Bonds
0
Tcm Name En
Pedate Pinellia
Admet Psa 2 D
105.783
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.628
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.241
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-2.004
Admet Ext Ppb
-8.31922
Drug Likeness
0.487
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.53664
Shadow Xyfrac
0.66479
Shadow Xzfrac
0.73061
Shadow Yzfrac
0.7393
Strain Energy
17.16
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
214.095
Molecular Sasa
384.242
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4025
Shadow Ylength
6.63748
Shadow Zlength
4.28254
Admet Bbb Level
4
Isomeric Smiles
CC1=CN=C(C=N1)C(C(C(CO)O)O)O
Molecular Savol
336.386
Molecule Weight
214.25
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.3122
Admet Solubility
1.748
Canonical Smiles
CC1=CN=C(C=N1)C(C(C(CO)O)O)O
Herb Alias Names
1-(5-Methylpyrazin-2-yl)butane-1,2,3,4-tetraol163181-57-5NoName_3752DTXSID10903154
Minimized Energy
-1.27
Molecular Weight
214.100
Molecular Volume
171.49
Molecular Weight
214.22
Num Macro Chains
0
Molecular Formula
C9H14N2O4
Molecular Formula
C9H14N2O4
Molecular Formula
C9H14N2O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
187.109
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.769
Admet Ext Hepatotoxic
-5.07841
Admet Unknown Alog P98
0
Molecular Surface Area
231.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
106.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
11.8114
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6488
Admet Ext Ppb Applicability#Mdpvalue
0.141035
Molecular Fractional Polar Surface Area
0.46
Admet Ext Hepatotoxic Applicability#Md
8.69814
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.610134
Quantitative Estimate Of Drug Likeness（Qed）
0.487