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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20414
- Core Entity Id
- 25871
- Source Entity Count
- 1
- Preferred Name
- Gluconasturtiin
- Name En
- Pubchem Id
- 15560248
- Smiles Canonical
- C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C15H21NO9S2
- Molecular Weight
- 423.4650
- Inchikey
- CKIJIGYDFNXSET-LFHLZQBKSA-N
- Inchi
- InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CCC(=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
- -0.7148
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1630
- Polar Surface Area
- 199.7800
- Molecular Volume
- 301.1500
- Alogp
- 0.2210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gluconasturtiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gluconasturtiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gluconasturtiin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gluconasturtiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gluconasturtiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
163ENC977A
Role
alias
Source
itcmdb_public
Preferred
No
Name
163ENC977A
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenethylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylethyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenylethyl-glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
499-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
499-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNST
Role
alias
Source
TCMBank
Preferred
No
Name
Gluconasturcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gluconasturcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENETHYL GLUCOSINOLATE POTASSIUM SALT
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENETHYL GLUCOSINOLATE POTASSIUM SALT
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenethylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
163ENC977A2-Phenethylglucosinolate2-Phenylethyl glucosinolate2-phenylethyl-glucosinolate499-30-9GNSTGluconasturcinPHENETHYL GLUCOSINOLATE POTASSIUM SALTPhenethylglucosinolate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioatebeta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028030
Tcmid
8598
Sym Map
SMIT15609
Tcm Id
2009122785
Pub Chem
1556024854640326565559548618
Tcmbank
TCMBANKIN041940
Etcm Ingredient
Gluconasturtiin
Itcmdb Generated
ITX-INGREDIENT-E6EA6D94691A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93027
Jx
1.96628
Jy
2.14288
Bic
0.77254
Cic
0.82461
Phi
8.02604
Sic
0.82657
Log D
-2.026
Sc 0
27
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
0.221
Chi 0
20.0267
Chi 1
12.7085
Chi 2
12.0239
In Ch I
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
Mol Wt
423.4650000000001
Pmi X
516.337
Energy
16.35
Sc 3 C
11
Sc 3 P
45
Smiles
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
Zagreb
134
37 Flag
37
Chi 3 C
2.87959
Chi 3 P
8.92228
Chi V 0
15.6606
Chi V 1
10.195
Chi V 2
7.96411
C Count
15
Kappa 1
23.2806
Kappa 2
10.6838
Kappa 3
7.39555
Mol Log P
-0.7147999999999997
N Count
1
O Count
9
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
93.017
Chi 3 Ch
0
Dipole X
8.90967
Dipole Y
28.2331
Dipole Z
1.16538
Iac Mean
1.80639
In Ch Ikey
CKIJIGYDFNXSET-LFHLZQBKSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
1.18978
Chi V 3 P
5.2402
Es Sum D O
21.58
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
3
Hbd Count
4
Iac Total
86.7068
Jurs Rasa
0.48196
Jurs Rncg
0.12168
Jurs Rncs
5.34583
Jurs Rpcg
0.70392
Jurs Rpcs
1.08696
Jurs Rpsa
0.51803
Jurs Sasa
586.243
Jurs Tasa
282.547
Jurs Tpsa
303.696
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
105.63
Shadow Xz
49.9297
Shadow Yz
45.4532
Shadow Nu
2.50228
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/gluconasturtiin.mol2
Chi V 3 Ch
0
Dipole Mag
29.6285
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.377
Es Sum S Oh
47.658
Es Sum Ss O
9.403
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.0731
Kappa 2 Am
9.8175
Kappa 3 Am
6.70899
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
9.179
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.922
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.056
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
-400.078
Jurs Dpsa 3
159.556
Jurs Fnsa 1
0.84122
Jurs Fnsa 2
-3.76816
Jurs Fnsa 3
-0.2536
Jurs Fpsa 1
0.15877
Jurs Fpsa 2
0.40922
Jurs Fpsa 3
0.01856
Jurs Pnsa 1
493.161
Jurs Pnsa 2
-2209.06
Jurs Pnsa 3
-148.67
Jurs Ppsa 1
93.0826
Jurs Ppsa 3
10.8855
Jurs Wnsa 1
289.112
Jurs Wnsa 2
-1295.05
Jurs Wnsa 3
-87.1569
Jurs Wpsa 1
54.569
Jurs Wpsa 3
6.38153
Num Pi Bonds
0
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
0.025
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.884
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
0.253
Admet Ext Ppb
-10.4825
Drug Likeness
0.163
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
21
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.53026
Shadow Xyfrac
0.58095
Shadow Xzfrac
0.64132
Shadow Yzfrac
0.62554
Strain Energy
20.29
Es Count Ss Ch2
3
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
423.066
Molecular Sasa
603.914
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9575
Shadow Ylength
13.0268
Shadow Zlength
5.5779
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
536.409
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.63551
Admet Solubility
-2.313
Canonical Smiles
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Phenethylglucosinolate499-30-9[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate163ENC977AGluconasturcinbeta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)benzenepropanimidate)PHENETHYL GLUCOSINOLATE POTASSIUM SALT2-Phenylethyl glucosinolate2-Phenethylglucosinolate
Minimized Energy
-3.94
Molecular Weight
423.070
Molecular Volume
301.15
Molecular Weight
423.5 g/mol
Molecule Formula
C15H21NO9S2
Num Macro Chains
0
Molecular Formula
C15H21NO9S2
Molecular Formula
C15H21NO9S2
Molecular Formula
C15H21NO9S2
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
310.268
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.999
Admet Ext Hepatotoxic
-11.1088
Admet Unknown Alog P98
0
Molecular Surface Area
387.2
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
0.513
Admet Ext Ppb Applicability#Md
16.0262
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.0517
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.515
Admet Ext Hepatotoxic Applicability#Md
14.0684
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.163