ITCMDBv1
IngredientID 13299

C05837

C10H10N2O4S2

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13299
Core Entity Id
17950
Source Entity Count
1
Preferred Name
C05837
Name En
Pubchem Id
25202091
Smiles Canonical
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C10H10N2O4S2
Molecular Weight
286.3340
Inchikey
DNDNWOWHUWNBCK-JZYAIQKZSA-N
Inchi
InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
4356-52-9
Ob Score
53.6400
Mol Logp
-0.6236
Num H Donors
3
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.1440
Polar Surface Area
215.5700
Molecular Volume
311.4400
Alogp
0.0580

Names

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

Name
Glucobrassicin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glucobrassicin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C05837
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C05837
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C05837
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C05837
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucobrassicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucobrassicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucobrassicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucobrassicin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucobrassicin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucobrassicin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucosinolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucosinolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glucobrassicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glucobrassicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glucobrassicin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
抱子甘蓝;莱菔子;蕓籉;甘蓝;大青叶;欧洲油菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO ZI GAN LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose #
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose #
Role
alias
Source
TCMBank
Preferred
No
Name
3-IMG
Role
alias
Source
HERB_v2
Preferred
No
Name
3-IMG
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indolylmethylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indolylmethylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indolylmethylglucosinolate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Indolylmethylglucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
4356-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4356-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C05837
Role
alias
Source
TCMBank
Preferred
No
Name
C05837
Role
alias
Source
HERB_v2
Preferred
No
Name
C05837
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:29028
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:29028
Role
alias
Source
itcmdb_public
Preferred
No
Name
DNDNWOWHUWNBCK-LDADJPATSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DNDNWOWHUWNBCK-LDADJPATSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID60963046
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60963046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucobrassicin
Role
alias
Source
TCMBank
Preferred
No
Name
Glucobrassicin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glucobrassicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucobrassicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucobrassicin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Glucobrassicine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glucobrassicine
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
indol-3-ylmethylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
indol-3-ylmethylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
indolylmethyl glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
indolylmethyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
indolylmethyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
indolylmethyl glucosinolate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

GlucobrassicinGlucobrassicin_QtGlucosinolate抱子甘蓝;莱菔子;蕓籉;甘蓝;大青叶;欧洲油菜板蓝根BAO ZI GAN LANIsatis indigotica1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose #3-IMG3-Indolylmethylglucosinolate4356-52-9CHEBI:29028DNDNWOWHUWNBCK-LDADJPATSA-NDTXSID60963046Glucobrassicine[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioateindol-3-ylmethylglucosinolateindolylmethyl glucosinolate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
4356-52-9
Herb
HBIN019201HBIN028006HBIN028010HBIN028043
Npass
NPC195809NPC31432NPC65680
Tcmid
334858588
Tcmsp
MOL000014MOL001750MOL001751MOL002318MOL011101MOL011102
Sym Map
SMIT00005SMIT04117SMIT04583
Tcm Id
18246227863974
Pub Chem
2520209165650666023789601691
Tcmbank
TCMBANKIN001014TCMBANKIN035145TCMBANKIN035399TCMBANKIN055980TCMBANKIN058373
Etcm Ingredient
glucobrassicin
Itcmdb Generated
ITX-INGREDIENT-085C02F56FBDITX-INGREDIENT-4A1BE25D587FITX-INGREDIENT-D7F343ED4745ITX-INGREDIENT-E2BDE4DD1E17

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.1592
Jx
1.72841
Jy
1.87472
Bic
0.78692
Cic
0.69878
Phi
6.82594
Sic
0.85615
Log D
-2.188
Sc 0
29
Sc 1
31
Sc 2
45
Type
Other ingredients
Alog P
0.058
Chi 0
21.1814
Chi 1
13.6917
Chi 2
13.2241
In Ch I
InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1
Mol Wt
286.334448.4750000000001
Pmi X
363.882375.429
Cas Id
4356-52-9
Energy
48.1548.6
Sc 3 C
13
Sc 3 P
56
Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)OO1[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])S\C(=N/OS(O)(=O)=O)\C([H])([H])c2c([H])n([H])c(c([H])c([H])c([H])c3[H])c23S([C@@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1)\C(=N/OS(=O)(=O)O)\C([H])([H])c2c(c([H])c([H])c([H])c3[H])c3n([H])c2[H]
Zagreb
152
37 Flag
37
Chi 3 C
3.14488
Chi 3 P
10.3321
Chi V 0
16.4535
Chi V 1
10.689
Chi V 2
8.51479
C Count
16
Kappa 1
23.6587
Kappa 2
10.08
Kappa 3
6.03571
Mol Log P
-0.62359999999999991.3618
N Count
2
O Count
9
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
99.503
Chi 3 Ch
0
Dipole X
-21.121521.7823
Dipole Y
5.125245.54757
Dipole Z
-1.432151.14859
Iac Mean
1.88067
In Ch Ikey
DNDNWOWHUWNBCK-JZYAIQKZSA-NIDPCCZAHFVRMNJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.6453.6401520253.640152;66.02372166.02372166.0237214766.02485.27269785.2726971985.273
Suppress
0
Tcm Name
抱子甘蓝;莱菔子;蕓籉;甘蓝;大青叶;欧洲油菜板蓝根
Chi V 3 C
1.31833
Chi V 3 P
5.72665
Es Sum D O
21.849
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
3
Hbd Count
5
Iac Total
92.1529
Jurs Rasa
0.479560.48139
Jurs Rncg
0.11781
Jurs Rncs
3.282093.38307
Jurs Rpcg
0.68973
Jurs Rpcs
0.355020.53253
Jurs Rpsa
0.51860.52043
Jurs Sasa
594.201594.238
Jurs Tasa
284.974286.048
Jurs Tpsa
308.153309.263
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
108.837109.391
Shadow Xz
58.046259.2254
Shadow Yz
41.589641.9331
Shadow Nu
2.981123.02288
Tcm Name2
BAO ZI GAN LAN
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/glucobrassicin.mol2/TCM_database/2003_3d_all/3410.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
21.764722.5232
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.43
Es Sum S Oh
48.095
Es Sum Ss O
9.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.0153
Kappa 2 Am
8.99158
Kappa 3 Am
5.27586
Num Hdonors
36
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.009
Es Sum Aa Nh
3.047
Es Sum Aaa C
1.663
Es Sum Aas C
0.718
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.003
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
-393.193-394.154
Jurs Dpsa 3
152.159152.907
Jurs Fnsa 1
0.830830.83166
Jurs Fnsa 2
-3.84406-3.84789
Jurs Fnsa 3
-0.24117-0.24179
Jurs Fpsa 1
0.168330.16916
Jurs Fpsa 2
0.442770.44495
Jurs Fpsa 3
0.014910.01553
Jurs Pnsa 1
493.715494.177
Jurs Pnsa 2
-2284.28-2286.42
Jurs Pnsa 3
-143.298-143.676
Jurs Ppsa 1
100.024100.522
Jurs Ppsa 3
8.861449.23088
Jurs Wnsa 1
293.384293.641
Jurs Wnsa 2
-1357.41-1358.59
Jurs Wnsa 3
-85.1476-85.3779
Jurs Wpsa 1
59.434159.7342
Jurs Wpsa 3
5.265475.48533
Num Pi Bonds
0
Tcm Name En
Isatis indigotica
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
182.917
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.572
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.025
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.091
Admet Ext Ppb
-15.4759
Drug Likeness
0.1440.446
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
104
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
29
Rad Of Gyration
4.607974.60943
Shadow Xyfrac
0.55790.57247
Shadow Xzfrac
0.622870.62972
Shadow Yzfrac
0.646480.65214
Strain Energy
25.3726.19
Es Count Ss Ch2
2
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
448.061
Molecular Sasa
615.651
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.744416.7841
Shadow Ylength
11.35411.6821
Shadow Zlength
5.552335.6168
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC1=CC=C2C(=C1)C(=CN2)CC(=S)NOS(=O)(=O)O
Molecular Savol
548.646
Molecule Weight
286.36430.48448.52
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.75127
Admet Solubility
-3.414
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)OC1=CC=C2C(=C1)C(=CN2)CC(=S)NOS(=O)(=O)O
Herb Alias Names
Glucobrassicinindolylmethyl glucosinolate4356-52-93-Indolylmethylglucosinolate3-IMG[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioateindol-3-ylmethylglucosinolateCHEBI:29028DTXSID60963046
Minimized Energy
22.4122.78
Molecular Weight
448.060
Molecular Volume
311.44316.24
Molecular Weight
448.468448.47
Molecule Formula
C16H20N2O9S2
Num Macro Chains
0
Molecular Formula
C16H20N2O9S2
Molecular Formula
C16H20N2O9S2
Molecular Formula
C10H10N2O4S2C16H20N2O9S2
Num Rotatable Bonds
46
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
331.589
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.127
Admet Ext Hepatotoxic
-4.4225
Admet Unknown Alog P98
0
Molecular Surface Area
399.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
215.57215.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.538
Admet Ext Ppb Applicability#Md
16.795416.7956
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.7264
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.539
Admet Ext Hepatotoxic Applicability#Md
16.4184
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.144