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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20424
- Core Entity Id
- 25882
- Source Entity Count
- 1
- Preferred Name
- Glucotropaeolin
- Name En
- Pubchem Id
- 656498
- Smiles Canonical
- C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H19NO9S2
- Molecular Weight
- 409.4380
- Inchikey
- QQGLQYQXUKHWPX-LPUQOGTASA-N
- Inchi
- InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1049
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1680
- Polar Surface Area
- 199.7800
- Molecular Volume
- 288.1100
- Alogp
- -0.2350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glucotropaeolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucotropaeolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucotropaeolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glucotropaeolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
番木瓜;旱莲花;辣根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MU GUA;HAN LIAN HUA;LA GEN;GAN MU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papaya Fruit;Common Nasturtium;Horseradish
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
499-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
499-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LCV37
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV37
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
C02153
Role
alias
Source
itcmdb_public
Preferred
No
Name
C02153
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucotropaeolin (Benzyl-GS)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucotropaeolin (Benzyl-GS)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucotropeolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucotropeolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094476
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094476
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00124748
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00124748
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-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-phenyl-N-sulfooxyethanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
tropaeolin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
番木瓜;旱莲花;辣根FAN MU GUA;HAN LIAN HUA;LA GEN;GAN MU GUAPapaya Fruit;Common Nasturtium;Horseradish499-26-3AC1LCV37Benzyl glucosinolateC02153Glucotropaeolin (Benzyl-GS)GlucotropeolinNS00094476NS00124748[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioatetropaeolin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028047
Npass
NPC148049
Tcmid
8759
Tcm Id
227873963
Pub Chem
6564989573945
Tcmbank
TCMBANKIN052260TCMBANKIN058329
Etcm Ingredient
Glucotropaeolin
Itcmdb Generated
ITX-INGREDIENT-244FE76E8640ITX-INGREDIENT-E03727A7E5DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92102
Jx
2.02756
Jy
2.21415
Bic
0.7773
Cic
0.77941
Phi
7.39744
Sic
0.83418
Log D
-2.482
Sc 0
26
Sc 1
27
Sc 2
38
Alog P
-0.235
Chi 0
19.3196
Chi 1
12.2085
Chi 2
11.6823
In Ch I
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1
Mol Wt
409.4380000000001
Pmi X
463.952
Energy
102.56
Sc 3 C
11
Sc 3 P
44
Smiles
C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O[C@@]1([H])(S\C(=N\OS(=O)(=O)O)\C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O1
Zagreb
130
Chi 3 C
2.87959
Chi 3 P
8.60578
Chi V 0
14.9535
Chi V 1
9.69498
Chi V 2
7.64089
Kappa 1
22.2908
Kappa 2
9.97229
Kappa 3
6.84297
Mol Log P
-1.1049
Sc 3 Ch
0
Alog P Mr
88.416
Chi 3 Ch
0
Dipole X
18.2221
Dipole Y
-7.40649
Dipole Z
3.62619
Iac Mean
1.83534
In Ch Ikey
QQGLQYQXUKHWPX-LPUQOGTASA-N
Is Chiral
0
Tcm Name
番木瓜;旱莲花;辣根
Chi V 3 C
1.18978
Chi V 3 P
4.90822
Es Sum D O
21.536
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
3
Hbd Count
4
Iac Total
82.5905
Jurs Rasa
0.48579
Jurs Rncg
0.12249
Jurs Rncs
3.2812
Jurs Rpcg
0.69709
Jurs Rpcs
5.5615
Jurs Rpsa
0.5142
Jurs Sasa
551.031
Jurs Tasa
267.688
Jurs Tpsa
283.344
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
97.4846
Shadow Xz
51.8207
Shadow Yz
47.1795
Shadow Nu
2.69507
Tcm Name2
FAN MU GUA;HAN LIAN HUA;LA GEN;GAN MU GUA
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3455.mol2
Reference
6, 661
Chi V 3 Ch
0
Dipole Mag
20.0013
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.357
Es Sum S Oh
47.567
Es Sum Ss O
9.373
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0843
Kappa 2 Am
9.12212
Kappa 3 Am
6.17566
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.733
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.724
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.012
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
-340.888
Jurs Dpsa 3
155.207
Jurs Fnsa 1
0.80931
Jurs Fnsa 2
-3.60144
Jurs Fnsa 3
-0.24097
Jurs Fpsa 1
0.19068
Jurs Fpsa 2
0.49627
Jurs Fpsa 3
0.0407
Jurs Pnsa 1
445.96
Jurs Pnsa 2
-1984.5
Jurs Pnsa 3
-132.777
Jurs Ppsa 1
105.072
Jurs Ppsa 3
22.4299
Jurs Wnsa 1
245.738
Jurs Wnsa 2
-1093.52
Jurs Wnsa 3
-73.1642
Jurs Wpsa 1
57.8978
Jurs Wpsa 3
12.3596
Num Pi Bonds
0
Tcm Name En
Papaya Fruit;Common Nasturtium;Horseradish
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
-0.524
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.928
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
-0.203
Admet Ext Ppb
-12.7729
Drug Likeness
0.168
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
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
10
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.84459
Shadow Xyfrac
0.53816
Shadow Xzfrac
0.67224
Shadow Yzfrac
0.70194
Strain Energy
20.88
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
409.05
Molecular Sasa
579.134
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4136
Shadow Ylength
12.5676
Shadow Zlength
5.34812
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
515.897
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00428
Admet Solubility
-2.042
Canonical Smiles
C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Glucotropeolin499-26-3[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioateBenzyl glucosinolateC02153AC1LCV37Glucotropaeolin (Benzyl-GS)NS00094476NS00124748
Minimized Energy
81.68
Molecular Weight
409.050
Molecular Volume
288.11
Molecular Weight
409.4 g/mol409.432
Num Macro Chains
0
Molecular Formula
C14H19NO9S2
Molecular Formula
C14H19NO9S2
Molecular Formula
C14H19NO9S2
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
310.268
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.662
Admet Ext Hepatotoxic
-8.57948
Admet Unknown Alog P98
0
Molecular Surface Area
369.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
199.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.535
Admet Ext Ppb Applicability#Md
14.84
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.1383
Admet Ext Ppb Applicability#Mdpvalue
0.000002
Molecular Fractional Polar Surface Area
0.54
Admet Ext Hepatotoxic Applicability#Md
12.9312
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000003
Quantitative Estimate Of Drug Likeness（Qed）
0.168