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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24713
- Core Entity Id
- 30662
- Source Entity Count
- 1
- Preferred Name
- Linustatin
- Name En
- Pubchem Id
- 119301
- Smiles Canonical
- CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
- Molecular Formula
- C16H27NO11
- Molecular Weight
- 409.3880
- Inchikey
- FERSMFQBWVBKQK-CXTTVELOSA-N
- Inchi
- InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
- Isomeric Smiles
- CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
- Cas Id
- 72229-40-4
- Ob Score
- 2.5428
- Mol Logp
- -4.0707
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2240
- Polar Surface Area
- 182.0900
- Molecular Volume
- 312.4700
- Alogp
- -2.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linustatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linustatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linustatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linustatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linustatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile))
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylpropanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylpropanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylpropanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propionitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
72229-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
72229-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
72229-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q4QUT
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q4QUT
Role
alias
Source
HERB_v2
Preferred
No
Name
C08333
Role
alias
Source
TCMBank
Preferred
No
Name
Propanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Propanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile)]
Role
alias
Source
HERB_v2
Preferred
No
Name
linustatin
Role
alias
Source
TCMBank
Preferred
No
Name
亚麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Flax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile))2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylpropanenitrile2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propionitrile2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]propanenitrile72229-40-4AC1Q4QUTC08333Propanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-[2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile)]亚麻YA MACommon Flax
Cross References
Trusted external identifiers retained for this final record.
Cas
72229-40-4
Herb
HBIN033350
Npass
NPC191569
Tcmid
12890
Tcmsp
MOL005708
Sym Map
SMIT07432
Pub Chem
119301
Tcmbank
TCMBANKIN035962TCMBANKIN053393
Etcm Ingredient
Linustatin
Itcmdb Generated
ITX-INGREDIENT-03809109CC0AITX-INGREDIENT-6E4A50BE8C68
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45416
Jx
1.85859
Jy
2.02812
Bic
0.70394
Cic
1.30071
Phi
7.50923
Sic
0.72644
Log D
-2.753
Sc 0
27
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
-2.753
Chi 0
20.353
Chi 1
12.5906
Chi 2
11.9868
In Ch I
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
Mol Wt
409.3880000000001
Pmi X
334.335
Cas Id
72229-40-4
Energy
131.97
Sc 3 C
13
Sc 3 P
51
Smiles
CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
Zagreb
138
Chi 3 C
2.92252
Chi 3 P
9.91438
Chi V 0
15.081
Chi V 1
8.62083
Chi V 2
7.18389
Kappa 1
23.2806
Kappa 2
9.66686
Kappa 3
5.75778
Mol Log P
-4.070719999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.26
Chi 3 Ch
0
Dipole X
-4.54749
Dipole Y
5.54937
Dipole Z
0.81512
Iac Mean
1.57708
In Ch Ikey
FERSMFQBWVBKQK-CXTTVELOSA-N
Is Chiral
0
Ob Score
2.5427695382.542772.543
Suppress
0
Tcm Name
亚麻
Chi V 3 C
1.43082
Chi V 3 P
4.48846
Es Sum D O
0
Es Sum T N
9.033
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
4
Hbd Count
6
Iac Total
85.1627
Jurs Rasa
0.52234
Jurs Rncg
0.10013
Jurs Rncs
5.12853
Jurs Rpcg
0.12131
Jurs Rpcs
1.1427
Jurs Rpsa
0.47765
Jurs Sasa
612.384
Jurs Tasa
319.875
Jurs Tpsa
292.509
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
107.948
Shadow Xz
51.6003
Shadow Yz
38.838
Shadow Nu
3.69629
Tcm Name2
YA MA
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4932.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.22078
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
58.897
Es Sum Ss O
21.414
Es Sum T Ch
0
Es Sum Ts C
1.865
Kappa 1 Am
22.3799
Kappa 2 Am
9.05945
Kappa 3 Am
5.33146
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
0
Es Sum Dss C
0
Es Sum S Ch3
2.886
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-225.459
Jurs Dpsa 3
142.747
Jurs Fnsa 1
0.68408
Jurs Fnsa 2
-2.6883
Jurs Fnsa 3
-0.20333
Jurs Fpsa 1
0.31591
Jurs Fpsa 2
0.49017
Jurs Fpsa 3
0.02977
Jurs Pnsa 1
418.922
Jurs Pnsa 2
-1646.27
Jurs Pnsa 3
-124.512
Jurs Ppsa 1
193.462
Jurs Ppsa 3
18.2354
Jurs Wnsa 1
256.541
Jurs Wnsa 2
-1008.15
Jurs Wnsa 3
-76.2489
Jurs Wpsa 1
118.473
Jurs Wpsa 3
11.1671
Num Pi Bonds
0
Tcm Name En
Common Flax
Admet Psa 2 D
183.548
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-0.902
Es Sum Ss Nh2
0
Es Sum Sss Ch
-11.633
Es Sum Sss Nh
0
Es Sum Ssss C
-1.314
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
-2.753
Admet Ext Ppb
-12.2886
Drug Likeness
0.224
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
0
Es Count Dss C
0
Es Count S Ch3
2
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
12
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.82677
Shadow Xyfrac
0.5782
Shadow Xzfrac
0.78729
Shadow Yzfrac
0.76893
Strain Energy
45.55
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
393.163
Molecular Sasa
557.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5647
Shadow Ylength
11.9947
Shadow Zlength
4.21089
Admet Bbb Level
4
Isomeric Smiles
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
Molecular Savol
483.165
Molecule Weight
409.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.38617
Admet Solubility
0.02
Canonical Smiles
CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O
Herb Alias Names
72229-40-42-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile2-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methylpropanenitrilePropanenitrile, 2-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-methyl-[2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile)]2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propanenitrileAC1Q4QUT(2-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2-methylpropiononitrile))
Minimized Energy
86.42
Molecular Weight
409.160
Molecular Volume
312.47
Molecular Weight
409.39
Num Macro Chains
0
Molecular Formula
C16H27NO11
Molecular Formula
C16H27NO11
Molecular Formula
C16H27NO11
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
294.22
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.605
Admet Ext Hepatotoxic
-7.36984
Admet Unknown Alog P98
0
Molecular Surface Area
398.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
182.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.527
Admet Ext Ppb Applicability#Md
9.71868
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6849
Admet Ext Ppb Applicability#Mdpvalue
0.955256
Molecular Fractional Polar Surface Area
0.456
Admet Ext Hepatotoxic Applicability#Md
7.29157
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985907
Quantitative Estimate Of Drug Likeness（Qed）
0.224