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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20408
- Core Entity Id
- 25864
- Source Entity Count
- 1
- Preferred Name
- Glucoerucin
- Name En
- Pubchem Id
- 15560213
- Smiles Canonical
- CSCCCC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C12H23NO9S3
- Molecular Weight
- 421.5150
- Inchikey
- GKUMMDFLKGFCKH-URYVQPGZSA-N
- Inchi
- InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
- Isomeric Smiles
- CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8143
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1040
- Polar Surface Area
- 225.0800
- Molecular Volume
- 307.6700
- Alogp
- -0.4280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glucoerucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucoerucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucoerucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucoerucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
板蓝根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Thio-beta-D-glucopyranose 1-(5-(methylthio)-N-(sulphooxy)valerimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
1-thio-beta-D-glucopyranose 1-[5-(methylthio)-N-(sulphooxy)valerimidate]
Role
alias
Source
itcmdb_public
Preferred
No
Name
21973-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21973-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylthiobutyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylthiobutyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9054
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9054
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50944561
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50944561
Role
alias
Source
itcmdb_public
Preferred
No
Name
N2XE2B8FYY
Role
alias
Source
HERB_v2
Preferred
No
Name
N2XE2B8FYY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N2XE2B8FYY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N2XE2B8FYY
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate
Role
alias
Source
itcmdb_public
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.
板蓝根Isatis indigotica1-Thio-beta-D-glucopyranose 1-(5-(methylthio)-N-(sulphooxy)valerimidate)1-thio-beta-D-glucopyranose 1-[5-(methylthio)-N-(sulphooxy)valerimidate]21973-56-84-methylthiobutyl glucosinolateCCRIS 9054DTXSID50944561N2XE2B8FYYUNII-N2XE2B8FYY[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioate2.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.
Herb
HBIN028020
Tcmid
8594
Pub Chem
15560213656539
Tcmbank
TCMBANKIN049504
Etcm Ingredient
Glucoerucin
Itcmdb Generated
ITX-INGREDIENT-7E553BA30EBD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83327
Jx
2.55429
Jy
2.82578
Bic
0.79737
Cic
0.81058
Phi
10.0189
Sic
0.82544
Log D
-2.674
Sc 0
25
Sc 1
25
Sc 2
34
Alog P
-0.428
Chi 0
19.0352
Chi 1
11.6909
Chi 2
10.7919
In Ch I
InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
Mol Wt
421.5150000000001
Pmi X
585.506
Energy
3.9
Sc 3 C
10
Sc 3 P
38
Smiles
O1[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])S\C(\C([H])([H])C([H])([H])C([H])([H])C([H])([H])SC([H])([H])[H])=N/OS(O)(=O)=O
Zagreb
118
37 Flag
37
Chi 3 C
2.67546
Chi 3 P
7.68029
Chi V 0
15.9128
Chi V 1
11.0215
Chi V 2
8.41402
C Count
12
Kappa 1
23.04
Kappa 2
10.9827
Kappa 3
8.04432
Mol Log P
-0.8142999999999991
N Count
1
O Count
9
P Count
0
Sc 3 Ch
0
S Count
3
Alog P Mr
90.377
Chi 3 Ch
0
Dipole X
9.27213
Dipole Y
26.6783
Dipole Z
1.34324
Iac Mean
1.82776
In Ch Ikey
GKUMMDFLKGFCKH-URYVQPGZSA-N
Is Chiral
0
Tcm Name
板蓝根
Chi V 3 C
1.07193
Chi V 3 P
5.45586
Es Sum D O
21.377
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
3
Hbd Count
4
Iac Total
87.7325
Jurs Rasa
0.48241
Jurs Rncg
0.1242
Jurs Rncs
5.42971
Jurs Rpcg
0.70459
Jurs Rpcs
1.08799
Jurs Rpsa
0.51758
Jurs Sasa
612.009
Jurs Tasa
295.24
Jurs Tpsa
316.768
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
104.452
Shadow Xz
50.1506
Shadow Yz
50.5168
Shadow Nu
2.55004
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/glucoerucin.mol2
Chi V 3 Ch
0
Dipole Mag
28.2756
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.353
Es Sum S Oh
47.327
Es Sum Ss O
9.338
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.9501
Kappa 2 Am
10.9138
Kappa 3 Am
7.9865
Num Hdonors
5
Num Chains
8
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
Es Sum Ds Ch
0
Es Sum Dss C
0.114
Es Sum S Ch3
1.943
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-446.132
Jurs Dpsa 3
165.438
Jurs Fnsa 1
0.86448
Jurs Fnsa 2
-3.79393
Jurs Fnsa 3
-0.25262
Jurs Fpsa 1
0.13551
Jurs Fpsa 2
0.34894
Jurs Fpsa 3
0.0177
Jurs Pnsa 1
529.07
Jurs Pnsa 2
-2321.91
Jurs Pnsa 3
-154.603
Jurs Ppsa 1
82.9385
Jurs Ppsa 3
10.8351
Jurs Wnsa 1
323.795
Jurs Wnsa 2
-1421.03
Jurs Wnsa 3
-94.6182
Jurs Wpsa 1
50.7591
Jurs Wpsa 3
6.63116
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
167.862
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
2.052
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.739
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-0.395
Admet Ext Ppb
-14.7365
Drug Likeness
0.104
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
1
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
11
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
3.51431
Shadow Xyfrac
0.52797
Shadow Xzfrac
0.64642
Shadow Yzfrac
0.6369
Strain Energy
6.99
Es Count Ss Ch2
5
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
421.053
Molecular Sasa
605.014
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9107
Shadow Ylength
14.2218
Shadow Zlength
5.57708
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
538.338
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.47194
Admet Solubility
-1.798
Canonical Smiles
CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
21973-56-8[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxypentanimidothioateN2XE2B8FYY4-methylthiobutyl glucosinolate1-Thio-beta-D-glucopyranose 1-(5-(methylthio)-N-(sulphooxy)valerimidate)1-thio-beta-D-glucopyranose 1-[5-(methylthio)-N-(sulphooxy)valerimidate]UNII-N2XE2B8FYYCCRIS 9054DTXSID50944561
Minimized Energy
-3.09
Molecular Weight
421.050
Molecular Volume
307.67
Molecular Weight
421.507
Num Macro Chains
0
Molecular Formula
C12H23NO9S3
Molecular Formula
C12H23NO9S3
Molecular Formula
C12H23NO9S3
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
338.825
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.552
Admet Ext Hepatotoxic
-9.35463
Admet Unknown Alog P98
0
Molecular Surface Area
398.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
225.08
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.56
Admet Ext Ppb Applicability#Md
15.3212
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.6172
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.564
Admet Ext Hepatotoxic Applicability#Md
13.7026
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.104