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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26513
- Core Entity Id
- 32659
- Source Entity Count
- 1
- Preferred Name
- Miserotoxin
- Name En
- Pubchem Id
- 107795
- Smiles Canonical
- C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C9H17NO8
- Molecular Weight
- 267.2340
- Inchikey
- JDJSHLXEHWCLEP-SYHAXYEDSA-N
- Inchi
- InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1
- Isomeric Smiles
- C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- 24502-76-9
- Ob Score
- Mol Logp
- -2.5303
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2340
- Polar Surface Area
- 145.1900
- Molecular Volume
- 201.6800
- Alogp
- -1.9330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miserotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miserotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miserotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
miserotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
0J55BW984L
Role
alias
Source
itcmdb_public
Preferred
No
Name
0J55BW984L
Role
alias
Source
HERB_v2
Preferred
No
Name
24502-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
24502-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nitro-1-propyl-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nitro-1-propyl-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Nitropropyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nitropropyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, 3-nitropropyl-, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, 3-nitropropyl-, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0J55BW984L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0J55BW984L
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 3-nitropropyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 3-nitropropyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
翅果黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI GUO HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wingfruit Milkvetch*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol0J55BW984L24502-76-93-Nitro-1-propyl-beta-D-glucoside3-Nitropropyl-beta-D-glucopyranosideGlucopyranoside, 3-nitropropyl-, beta-D-UNII-0J55BW984Lbeta-D-Glucopyranoside, 3-nitropropyl-翅果黄芪CHI GUO HUANG QIWingfruit Milkvetch*
Cross References
Trusted external identifiers retained for this final record.
Cas
24502-76-9
Herb
HBIN035582
Tcmid
14877
Tcm Id
2595
Pub Chem
107795
Tcmbank
TCMBANKIN018413TCMBANKIN052066
Etcm Ingredient
Miserotoxin
Itcmdb Generated
ITX-INGREDIENT-BE7A8A3732F4ITX-INGREDIENT-FBF5430BF3CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41938
Jx
2.23441
Jy
2.47193
Bic
0.80495
Cic
0.75054
Phi
6.01728
Sic
0.82001
Log D
-1.881
Sc 0
18
Sc 1
18
Sc 2
24
Alog P
-1.933
Chi 0
13.7067
Chi 1
8.46843
Chi 2
7.41976
In Ch I
InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1
Mol Wt
267.234
Pmi X
104.123
Cas Id
24502-76-9
Energy
5.61
Sc 3 C
6
Sc 3 P
29
Smiles
C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O
Zagreb
84
Chi 3 C
1.31893
Chi 3 P
5.88209
Chi V 0
9.58423
Chi V 1
5.50956
Chi V 2
3.97796
Kappa 1
16.0556
Kappa 2
7.55555
Kappa 3
4.56599
Mol Log P
-2.530299999999999
Sc 3 Ch
0
Alog P Mr
56.158
Chi 3 Ch
0
Dipole X
-10.5231
Dipole Y
-4.68826
Dipole Z
-0.6358
Iac Mean
1.6431
In Ch Ikey
JDJSHLXEHWCLEP-SYHAXYEDSA-N
Is Chiral
0
Tcm Name
翅果黄芪
Chi V 3 C
0.46268
Chi V 3 P
2.61559
Es Sum D O
20.142
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
4
Iac Total
57.5087
Jurs Rasa
0.34325
Jurs Rncg
0.13992
Jurs Rncs
6.17681
Jurs Rpcg
0.36576
Jurs Rpcs
1.2
Jurs Rpsa
0.65674
Jurs Sasa
446.802
Jurs Tasa
153.369
Jurs Tpsa
293.433
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
70.9956
Shadow Xz
43.997
Shadow Yz
28.5281
Shadow Nu
3.47682
Tcm Name2
CHI GUO HUANG QI
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5949.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
11.5378
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
37.372
Es Sum Ss O
10.073
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3777
Kappa 2 Am
7.04337
Kappa 3 Am
4.19057
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dds N
-0.504
Es Sum Ds Ch
0
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
-133.502
Jurs Dpsa 3
132.109
Jurs Fnsa 1
0.64939
Jurs Fnsa 2
-2.02395
Jurs Fnsa 3
-0.26094
Jurs Fpsa 1
0.3506
Jurs Fpsa 2
0.51165
Jurs Fpsa 3
0.03474
Jurs Pnsa 1
290.152
Jurs Pnsa 2
-904.303
Jurs Pnsa 3
-116.586
Jurs Ppsa 1
156.65
Jurs Ppsa 3
15.5232
Jurs Wnsa 1
129.64
Jurs Wnsa 2
-404.044
Jurs Wnsa 3
-52.0909
Jurs Wpsa 1
69.9914
Jurs Wpsa 3
6.93577
Num Pi Bonds
0
Tcm Name En
Wingfruit Milkvetch*
Admet Psa 2 D
143.945
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.734
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.686
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.933
Admet Ext Ppb
-17.8586
Drug Likeness
0.234
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
1
Es Count Ds Ch
0
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
8
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
18
Rad Of Gyration
2.88367
Shadow Xyfrac
0.53257
Shadow Xzfrac
0.76324
Shadow Yzfrac
0.74404
Strain Energy
7.8
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
267.095
Molecular Sasa
424.135
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.157
Shadow Ylength
9.41637
Shadow Zlength
4.07181
Admet Bbb Level
4
Isomeric Smiles
C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
369.293
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.01109
Admet Solubility
0.966
Canonical Smiles
C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
24502-76-93-Nitro-1-propyl-beta-D-glucoside3-Nitropropyl-beta-D-glucopyranoside3-Nitropropyl beta-D-glucopyranosidebeta-D-Glucopyranoside, 3-nitropropyl-0J55BW984L(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triolGlucopyranoside, 3-nitropropyl-, beta-D-UNII-0J55BW984L
Minimized Energy
-2.19
Molecular Weight
267.100
Molecular Volume
201.68
Molecular Weight
267.23
Num Macro Chains
0
Molecular Formula
C9H17NO8
Molecular Formula
C9H17NO8
Molecular Formula
C9H17NO8
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
243.7
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.385
Admet Ext Hepatotoxic
-8.39755
Admet Unknown Alog P98
0
Molecular Surface Area
268.93
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
9
Molecular Polar Surface Area
145.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.574
Admet Ext Ppb Applicability#Md
13.6453
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4552
Admet Ext Ppb Applicability#Mdpvalue
0.000487
Molecular Fractional Polar Surface Area
0.539
Admet Ext Hepatotoxic Applicability#Md
9.02677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000102
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.443534
Quantitative Estimate Of Drug Likeness（Qed）
0.234