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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30673
- Core Entity Id
- 37274
- Source Entity Count
- 1
- Preferred Name
- Progoitrin
- Name En
- Pubchem Id
- 12309644
- Smiles Canonical
- C=C[C@@H](O)C/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C11H19NO10S2
- Molecular Weight
- 389.4040
- Inchikey
- MYHSVHWQEVDFQT-ILPXZUKPSA-N
- Inchi
- InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
- Isomeric Smiles
- C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4106
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0890
- Polar Surface Area
- 220.0200
- Molecular Volume
- 273.7100
- Alogp
- -1.7130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Progoitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Progoitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Progoitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Progoitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
progoitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2(R)-2-Hydroxy-3-butenyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2(R)-2-Hydroxy-3-butenyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(R)-Hydroxy-3-butenyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(R)-Hydroxy-3-butenyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
585-95-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
585-95-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C11H19NO10S2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C11H19NO10S2
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucorapiferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucorapiferin
Role
alias
Source
HERB_v2
Preferred
No
Name
R-2-Hydroxy-3-butenyl glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
S27T66W417
Role
alias
Source
itcmdb_public
Preferred
No
Name
S27T66W417
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S27T66W417
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S27T66W417
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-Progoitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Progoitrin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2(R)-2-Hydroxy-3-butenyl glucosinolate2(R)-Hydroxy-3-butenyl glucosinolate585-95-5C11H19NO10S2GlucorapiferinR-2-Hydroxy-3-butenyl glucosinolateS27T66W417UNII-S27T66W417[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioateepi-Progoitrin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040801
Tcmid
17889
Sym Map
SMIT17317
Pub Chem
1230964452811395486194
Tcmbank
TCMBANKIN043933
Etcm Ingredient
Progoitrin
Itcmdb Generated
ITX-INGREDIENT-A3CC5887FC26
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8035
Jx
2.67013
Jy
2.96501
Bic
0.79118
Cic
0.78145
Phi
8.07303
Sic
0.82956
Log D
-3.959
Sc 0
24
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
-1.713
Chi 0
18.4912
Chi 1
11.0847
Chi 2
10.6916
In Ch I
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
Mol Wt
389.4040000000001
Pmi X
275.401
Energy
5.55
Sc 3 C
11
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])(O[H])C([H])=C([H])[H])=N/OS(O)(=O)=O
Zagreb
116
37 Flag
37
Chi 3 C
2.96414
Chi 3 P
7.64699
Chi V 0
13.8757
Chi V 1
8.83877
Chi V 2
6.98569
C Count
11
Kappa 1
22.0417
Kappa 2
9.62975
Kappa 3
7.03878
Mol Log P
-2.410599999999999
N Count
1
O Count
10
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
78.929
Chi 3 Ch
0
Dipole X
8.87632
Dipole Y
24.432
Dipole Z
3.16345
Iac Mean
1.84524
In Ch Ikey
MYHSVHWQEVDFQT-ILPXZUKPSA-N
Is Chiral
0
Suppress
0
Tcm Name
板蓝根
Chi V 3 C
1.17734
Chi V 3 P
4.38821
Es Sum D O
21.177
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
5
Iac Total
79.3457
Jurs Rasa
0.38393
Jurs Rncg
0.11703
Jurs Rncs
4.96557
Jurs Rpcg
0.67605
Jurs Rpcs
0.86994
Jurs Rpsa
0.61606
Jurs Sasa
550.637
Jurs Tasa
211.411
Jurs Tpsa
339.226
Num Atoms
24
Num Bonds
24
Num Rings
1
Shadow Xy
93.8825
Shadow Xz
51.9702
Shadow Yz
42.7908
Shadow Nu
2.49129
V Adj Equ
238.358
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/progoitrin.mol2
Chi V 3 Ch
0
Dipole Mag
26.1863
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.142
Es Sum S Oh
56.448
Es Sum Ss O
9.071
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.303
Kappa 2 Am
9.09509
Kappa 3 Am
6.59599
Num Hdonors
6
Num Chains
9
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
3.322
Es Sum Dds N
0
Es Sum Ds Ch
1.121
Es Sum Dss C
-0.219
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
-344.698
Jurs Dpsa 3
171.685
Jurs Fnsa 1
0.81299
Jurs Fnsa 2
-3.78674
Jurs Fnsa 3
-0.29102
Jurs Fpsa 1
0.187
Jurs Fpsa 2
0.50183
Jurs Fpsa 3
0.02078
Jurs Pnsa 1
447.667
Jurs Pnsa 2
-2085.12
Jurs Pnsa 3
-160.241
Jurs Ppsa 1
102.969
Jurs Ppsa 3
11.444
Jurs Wnsa 1
246.502
Jurs Wnsa 2
-1148.14
Jurs Wnsa 3
-88.2345
Jurs Wpsa 1
56.6987
Jurs Wpsa 3
6.30148
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
188.678
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.941
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.387
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
-1.68
Admet Ext Ppb
-13.3583
Drug Likeness
0.089
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
11
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
6
Organic Count
24
Rad Of Gyration
3.31239
Shadow Xyfrac
0.58891
Shadow Xzfrac
0.66683
Shadow Yzfrac
0.66871
Strain Energy
7.81
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
389.045
Molecular Sasa
547.369
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9341
Shadow Ylength
11.4407
Shadow Zlength
5.59313
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Molecular Savol
486.641
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.3932
Admet Solubility
-1.218
Canonical Smiles
C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
Glucorapiferin585-95-5[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate2(R)-Hydroxy-3-butenyl glucosinolateS27T66W4172(R)-2-Hydroxy-3-butenyl glucosinolateepi-ProgoitrinUNII-S27T66W417C11H19NO10S2
Minimized Energy
-2.26
Molecular Weight
389.050
Molecular Volume
273.71
Molecular Weight
389.399
Num Macro Chains
0
Molecular Formula
C11H19NO10S2
Molecular Formula
C11H19NO10S2
Molecular Formula
C11H19NO10S2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
345.77
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.472
Admet Ext Hepatotoxic
-9.29952
Admet Unknown Alog P98
0
Molecular Surface Area
357.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
220.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.631
Admet Ext Ppb Applicability#Md
15.4203
Fda Maximum Daily Dose (Fdamdd)
0.148
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.3593
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.615
Admet Ext Hepatotoxic Applicability#Md
12.7952
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.089