Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27948
- Core Entity Id
- 34250
- Source Entity Count
- 1
- Preferred Name
- Norswertianolin
- Name En
- Pubchem Id
- 5281659
- Smiles Canonical
- C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C19H18O11
- Molecular Weight
- 422.3420
- Inchikey
- MYWLBRTZOYHDOU-FJMCMGCSSA-N
- Inchi
- InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
- Isomeric Smiles
- C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7583
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2630
- Polar Surface Area
- 186.3600
- Molecular Volume
- 298.7500
- Alogp
- 0.0660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norswertianolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norswertianolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norswertianolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norswertianolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norswertianolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,8-Trihydroxyxanthone-1-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,8-Trihydroxyxanthone-1-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
54954-12-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54954-12-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(beta-D-Glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(beta-D-Glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5473
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5473
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7638
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7638
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70203480
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70203480
Role
alias
Source
itcmdb_public
Preferred
No
Name
bellidin-8-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
bellidin-8-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
紫色獐芽菜*;日本獐芽草;田野龙胆;峦大山獐芽菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SE ZHANG YA CAI;RI BEN ZHANG YA CAI;TIAN YE LONG DAN;LUAN DA SHAN ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Swertia*;Japanese Swertia* ;Meadow Gentian;Randain Swertia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one3,5,8-Trihydroxyxanthone-1-O-glucoside54954-12-08-(beta-D-Glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-CCRIS 5473CHEBI:7638DTXSID70203480bellidin-8-O-beta-D-glucopyranoside紫色獐芽菜*;日本獐芽草;田野龙胆;峦大山獐芽菜ZI SE ZHANG YA CAI;RI BEN ZHANG YA CAI;TIAN YE LONG DAN;LUAN DA SHAN ZHANG YA CAIPurple Swertia*;Japanese Swertia* ;Meadow Gentian;Randain Swertia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037388
Npass
NPC170675
Tcmid
15791
Sym Map
SMIT25750
Pub Chem
5281659
Tcmbank
TCMBANKIN013944TCMBANKIN054588
Etcm Ingredient
Norswertianolin
Itcmdb Generated
ITX-INGREDIENT-63F0D86E0B49ITX-INGREDIENT-FC76883E6F04ITX-INGREDIENT-27C54F0CFF51
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.0314
Jx
1.65109
Jy
1.76576
Bic
0.7575
Cic
0.87548
Phi
5.41954
Sic
0.82157
Log D
0.019
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
0.066
Chi 0
21.7398
Chi 1
14.2225
Chi 2
13.5192
In Ch I
InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
Mol Wt
422.3420000000001
Pmi X
267.814
Energy
35.89
Sc 3 C
14
Sc 3 P
71
Smiles
C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
166
Chi 3 C
2.55485
Chi 3 P
12.1135
Chi V 0
15.1667
Chi V 1
8.84221
Chi V 2
6.87129
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
4.19916
Mol Log P
-0.7583
Sc 3 Ch
0
Version
v2
Alog P Mr
96.023
Chi 3 Ch
0
Dipole X
-4.11354
Dipole Y
1.98705
Dipole Z
-0.08583
Iac Mean
1.54698
In Ch Ikey
MYWLBRTZOYHDOU-FJMCMGCSSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫色獐芽菜*;日本獐芽草;田野龙胆;峦大山獐芽菜
Chi V 3 C
0.95852
Chi V 3 P
4.92251
Es Sum D O
13.027
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
4
Hbd Count
7
Iac Total
74.2552
Jurs Rasa
0.39177
Jurs Rncg
0.09999
Jurs Rncs
4.11418
Jurs Rpcg
0.12008
Jurs Rpcs
0.92812
Jurs Rpsa
0.60822
Jurs Sasa
571.491
Jurs Tasa
223.895
Jurs Tpsa
347.596
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
109.859
Shadow Xz
55.1311
Shadow Yz
34.7053
Shadow Nu
3.74772
Tcm Name2
ZI SE ZHANG YA CAI;RI BEN ZHANG YA CAI;TIAN YE LONG DAN;LUAN DA SHAN ZHANG YA CAI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6392.mol2
Reference
658, 5039
Chi V 3 Ch
0
Dipole Mag
4.56912
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
69.062
Es Sum Ss O
16.267
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9616
Kappa 2 Am
7.75638
Kappa 3 Am
3.45968
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.338
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.697
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.807
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
-297.601
Jurs Dpsa 3
140.332
Jurs Fnsa 1
0.76037
Jurs Fnsa 2
-2.99259
Jurs Fnsa 3
-0.2198
Jurs Fpsa 1
0.23962
Jurs Fpsa 2
0.40555
Jurs Fpsa 3
0.02575
Jurs Pnsa 1
434.546
Jurs Pnsa 2
-1710.24
Jurs Pnsa 3
-125.612
Jurs Ppsa 1
136.945
Jurs Ppsa 3
14.7207
Jurs Wnsa 1
248.339
Jurs Wnsa 2
-977.386
Jurs Wnsa 3
-71.786
Jurs Wpsa 1
78.2631
Jurs Wpsa 3
8.41275
Num Pi Bonds
0
Tcm Name En
Purple Swertia*;Japanese Swertia* ;Meadow Gentian;Randain Swertia*
Admet Psa 2 D
189.799
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.676
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.852
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.066
Admet Ext Ppb
-18.115
Drug Likeness
0.263
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.5723
Shadow Xyfrac
0.61582
Shadow Xzfrac
0.69565
Shadow Yzfrac
0.72909
Strain Energy
37.73
Es Count Ss Ch2
1
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
422.085
Molecular Sasa
566.448
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.234
Shadow Ylength
10.3512
Shadow Zlength
4.59852
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
503.043
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.41163
Admet Solubility
-3.417
Canonical Smiles
C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
54954-12-0CCRIS 5473CHEBI:76381,3,5-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one3,5,8-Trihydroxyxanthone-1-O-glucoside8-(beta-D-Glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-onebellidin-8-O-beta-D-glucopyranoside9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-DTXSID70203480
Minimized Energy
-1.84
Molecular Weight
422.080
Molecular Volume
298.75
Molecular Weight
422.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-0.819
Admet Ext Hepatotoxic
-2.07057
Admet Unknown Alog P98
0
Molecular Surface Area
371.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.547
Admet Ext Ppb Applicability#Md
12.3805
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.625
Admet Ext Ppb Applicability#Mdpvalue
0.037191
Molecular Fractional Polar Surface Area
0.501
Admet Ext Hepatotoxic Applicability#Md
10.7898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011836
Quantitative Estimate Of Drug Likeness（Qed）
0.263