Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 4Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24668
- Core Entity Id
- 30612
- Source Entity Count
- 1
- Preferred Name
- Linamarin
- Name En
- Pubchem Id
- 11128
- Smiles Canonical
- CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C10H17NO6
- Molecular Weight
- 247.2470
- Inchikey
- QLTCHMYAEJEXBT-ZEBDFXRSSA-N
- Inchi
- InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
- Isomeric Smiles
- CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- 554-35-8
- Ob Score
- 17.1783
- Mol Logp
- -1.8949
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4590
- Polar Surface Area
- 123.1700
- Molecular Volume
- 200.3100
- Alogp
- -1.5790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-hydroxy-2-methylpropanoic acid,9ci; nitrile,o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-2-methylpropanoic acid,9ci; nitrile,o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-2-methylpropanoic acid,9ci; nitrile,o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linamarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linamarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linamarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linamarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linamarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-cyano-1-methylethyl beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
1-cyano-1-methylethyl beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
1-cyano-1-methylethyl beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(
Role
alias
Source
TCMBank
Preferred
No
Name
2-(b-D-Glucopyranosyloxy)-2-methylpropanenitrile, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)-2-methylpropionitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-(beta-D-Glucopyranosyloxy)isobutyronitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-beta-d-glucopyranosyloxy-2-methylpropanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-(hydroxymethyl)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-methylol-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-(hydroxymethyl)-2-tetrahydropyranyl]oxy]propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-07-00397 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
554-35-8
Role
alias
Source
HERB_v2
Preferred
No
Name
554-35-8
Role
alias
Source
TCMBank
Preferred
No
Name
554-35-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-Glucopyranosyloxy)-2-methyl-propanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
A-D-Glucopyranosyloxy)-2-methylpropionitrile
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1WOH
Role
alias
Source
TCMBank
Preferred
No
Name
AK600739
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030242445
Role
alias
Source
TCMBank
Preferred
No
Name
BICL4127
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0019237
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003283
Role
alias
Source
TCMBank
Preferred
No
Name
C-51988
Role
alias
Source
TCMBank
Preferred
No
Name
C01594
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39428
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3039425
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8G0586
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8052857
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_007032
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0608720
Role
alias
Source
TCMBank
Preferred
No
Name
H3V9RP3WLO
Role
alias
Source
TCMBank
Preferred
No
Name
H3V9RP3WLO
Role
alias
Source
HERB_v2
Preferred
No
Name
H3V9RP3WLO
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3507
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3507
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3507
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001976
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002492
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005060
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007628
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002503
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002195
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002500
Role
alias
Source
TCMBank
Preferred
No
Name
LINAMARIN
Role
alias
Source
TCMBank
Preferred
No
Name
LS-120874
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00036209
Role
alias
Source
TCMBank
Preferred
No
Name
Manihotoxin
Role
alias
Source
TCMBank
Preferred
No
Name
Manihotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manihotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-003-665-717
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178164-01
Role
alias
Source
TCMBank
Preferred
No
Name
Phaseolunatin
Role
alias
Source
TCMBank
Preferred
No
Name
Phaseolunatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaseolunatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL42021
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066829.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002123
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504124
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002494
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002494-1
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000936
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001972
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001622
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001668
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000575
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001946
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H3V9RP3WLO
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-H3V9RP3WLO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H3V9RP3WLO
Role
alias
Source
HERB_v2
Preferred
No
Name
W-203090
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3984017
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Hydroxyisobutyronitrile beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Hydroxyisobutyronitrile beta-D-glucopyranoside, >=98.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Hydroxyisobutyronitrile-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Hydroxyisobutyronitrile-beta-D-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Hydroxyisobutyronitrile-beta-D-glucose
Role
alias
Source
itcmdb_public
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-hydroxy-2-methylpropanoic acid,9ci; nitrile,o-beta-d-glucopyranoside1-cyano-1-methylethyl beta-D-glucoside2-(2-(b-D-Glucopyranosyloxy)-2-methylpropanenitrile, 9CI2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile2-(beta-D-Glucopyranosyloxy)-2-methylpropionitrile2-(beta-D-Glucopyranosyloxy)isobutyronitrile2-Methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propanenitrile2-beta-d-glucopyranosyloxy-2-methylpropanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanenitrile2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propionitrile2-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]propanenitrile5-17-07-00397 (Beilstein Handbook Reference)554-35-8A-D-Glucopyranosyloxy)-2-methyl-propanenitrileA-D-Glucopyranosyloxy)-2-methylpropionitrileAC1L1WOHAK600739AKOS030242445BICL4127BRN 0019237BSPBio_003283C-51988C01594CCG-39428CHEBI:16441CHEMBL3039425CTK8G0586DTXSID8052857DivK1c_007032FT-0608720H3V9RP3WLOHSDB 3507KBio1_001976KBio2_002492KBio2_005060KBio2_007628KBio3_002503KBioGR_002195KBioSS_002500LS-120874MFCD00036209ManihotoxinMolPort-003-665-717NCGC00178164-01PhaseolunatinPropanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-SCHEMBL42021SDCCGMLS-0066829.P001SPBio_002123SPECTRUM1504124SR-05000002494SR-05000002494-1SpecPlus_000936Spectrum2_001972Spectrum3_001622Spectrum4_001668Spectrum5_000575Spectrum_001946UNII-H3V9RP3WLOW-203090ZINC3984017alpha-Hydroxyisobutyronitrile beta-D-glucopyranosidealpha-Hydroxyisobutyronitrile beta-D-glucopyranoside, >=98.0% (HPLC)alpha-Hydroxyisobutyronitrile-beta-D-glucose亚麻YA MACommon Flax
Cross References
Trusted external identifiers retained for this final record.
Cas
554-35-8
Herb
HBIN005729HBIN033283
Npass
NPC143326
Tcmid
12848
Tcmsp
MOL005706
Sym Map
SMIT01485SMIT07430
Tcm Id
29558624
Pub Chem
11128
Tcmbank
TCMBANKIN000098TCMBANKIN019402TCMBANKIN053392
Etcm Ingredient
Linamarin
Itcmdb Generated
ITX-INGREDIENT-AB79CDFB711CITX-INGREDIENT-9E89BE483D24
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.29276
Jx
2.59198
Jy
2.81885
Bic
0.77514
Cic
0.79469
Phi
4.43316
Sic
0.80557
Log D
-1.579
Sc 0
17
Sc 1
17
Sc 2
25
Alog P
-1.579
Chi 0
13.2152
Chi 1
7.81969
Chi 2
7.46335
In Ch I
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
Mol Wt
247.247
Pmi X
118.658
Cas Id
554-35-8
Energy
21.33
Sc 3 C
9
Sc 3 P
30
Smiles
CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
Zagreb
84
Chi 3 C
2.11779
Chi 3 P
6.04758
Chi V 0
9.64642
Chi V 1
5.21724
Chi V 2
4.43724
Kappa 1
15.0588
Kappa 2
5.76
Kappa 3
3.48444
Mol Log P
-1.894919999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.944
Chi 3 Ch
0
Dipole X
-4.03154
Dipole Y
-0.96149
Dipole Z
-0.62585
Iac Mean
1.61052
In Ch Ikey
QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Is Chiral
0
Ob Score
17.17829276
Suppress
1
Tcm Name
亚麻
Chi V 3 C
1.06822
Chi V 3 P
2.52848
Es Sum D O
0
Es Sum T N
9
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
2
Hbd Count
4
Iac Total
54.7578
Jurs Rasa
0.53878
Jurs Rncg
0.15975
Jurs Rncs
7.39449
Jurs Rpcg
0.19222
Jurs Rpcs
0.55712
Jurs Rpsa
0.46121
Jurs Sasa
422.349
Jurs Tasa
227.557
Jurs Tpsa
194.792
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
66.3754
Shadow Xz
41.33
Shadow Yz
33.6305
Shadow Nu
2.2764
Tcm Name2
YA MA
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4912.mol2
Reference
6, 658, 5509
Chi V 3 Ch
0
Dipole Mag
4.19158
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
37.568
Es Sum Ss O
10.26
Es Sum T Ch
0
Es Sum Ts C
2
Kappa 1 Am
14.3115
Kappa 2 Am
5.26594
Kappa 3 Am
3.12931
Num Hdonors
4
Num Chains
7
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
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
2.933
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.865
Jurs Dpsa 3
96.0791
Jurs Fnsa 1
0.79698
Jurs Fnsa 2
-1.96318
Jurs Fnsa 3
-0.20706
Jurs Fpsa 1
0.20301
Jurs Fpsa 2
0.19879
Jurs Fpsa 3
0.02042
Jurs Pnsa 1
336.607
Jurs Pnsa 2
-829.146
Jurs Pnsa 3
-87.4509
Jurs Ppsa 1
85.7418
Jurs Ppsa 3
8.6282
Jurs Wnsa 1
142.166
Jurs Wnsa 2
-350.189
Jurs Wnsa 3
-36.9348
Jurs Wpsa 1
36.213
Jurs Wpsa 3
3.64411
Num Pi Bonds
0
Tcm Name En
Common Flax
Admet Psa 2 D
124.057
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
1
Es Sum Ss Ch2
-0.53
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.729
Es Sum Sss Nh
0
Es Sum Ssss C
-1.215
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-1.579
Admet Ext Ppb
-16.196
Drug Likeness
0.459
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
7
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.28249
Shadow Xyfrac
0.58526
Shadow Xzfrac
0.67796
Shadow Yzfrac
0.67503
Strain Energy
0.44
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
247.106
Molecular Sasa
398.722
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7802
Shadow Ylength
9.62722
Shadow Zlength
5.17491
Admet Bbb Level
4
Isomeric Smiles
CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
347.427
Molecule Weight
247.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.28671
Admet Solubility
0.825
Canonical Smiles
CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
Minimized Energy
20.89
Molecular Weight
247.110
Molecular Volume
200.31
Molecular Weight
247.24 g/mol247.25
Molecule Formula
C10H17NO6
Num Macro Chains
0
Molecular Formula
C10H17NO6
Molecular Formula
C10H17NO6
Molecular Formula
C10H17NO6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1485.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
211.155
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.641
Admet Ext Hepatotoxic
-7.80081
Admet Unknown Alog P98
0
Molecular Surface Area
265.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
123.17
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.529
Admet Ext Ppb Applicability#Md
10.3098
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3596
Admet Ext Ppb Applicability#Mdpvalue
0.812099
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
6.10071
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067381
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999966
Quantitative Estimate Of Drug Likeness（Qed）
0.459