Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 9Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20015
- Core Entity Id
- 25425
- Source Entity Count
- 1
- Preferred Name
- Gentiopicrin
- Name En
- Pubchem Id
- 88708
- Smiles Canonical
- C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C16H20O9
- Molecular Weight
- 356.3270
- Inchikey
- DUAGQYUORDTXOR-GPQRQXLASA-N
- Inchi
- InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
- Isomeric Smiles
- C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- 20831-76-9
- Ob Score
- 22.9779
- Mol Logp
- -1.6715
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3440
- Polar Surface Area
- 134.9100
- Molecular Volume
- 267.1900
- Alogp
- -1.5230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentiopicroside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Scabrans G5_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gentiopicrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentiopicrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentiopicrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentiopicrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentiopicroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentiopicroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentiopicroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentiopicroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabrans G5_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scabrans g5_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scabrans g5_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gentiopicroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gertiopicrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scabrans G5_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小秦艽Gentiana dahurica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf gentian root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,6S)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
0WE09Z21RC
Role
alias
Source
HERB_v2
Preferred
No
Name
0WE09Z21RC
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
20831-76-9
Role
alias
Source
TCMBank
Preferred
No
Name
20831-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20831-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one; 6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
A814958
Role
alias
Source
SymMap_v2
Preferred
No
Name
A814958
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001284
Role
alias
Source
TCMBank
Preferred
No
Name
C09782
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5321
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5321
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40878043
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40878043
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-070-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 244-070-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-070-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentiopicrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentiopicrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentiopicroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentiopicroside
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR01020110
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000872
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 606402
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 606402
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-606402
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0WE09Z21RC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0WE09Z21RC
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04098340
Role
alias
Source
TCMBank
Preferred
No
Name
gentiopicrin
Role
alias
Source
TCMBank
Preferred
No
Name
gentiopicrin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
gentiopicrin_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
gentiopicrin_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
gentiopicroside
Role
alias
Source
TCMBank
Preferred
No
Name
gentiopicroside_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
gentiopicroside_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
gentiopicroside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
scabrans G3_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
scabrans G3_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
scabrans G3_qt
Role
alias
Source
TCMBank
Preferred
No
Name
scabrans G4_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
scabrans G4_qt
Role
alias
Source
TCMBank
Preferred
No
Name
scabrans G4_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GentiopicrosideScabrans G5_Qtgertiopicrin秦艽小秦艽Gentiana dahuricaLargeleaf gentian root(5R,6S)-5-ethenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one(5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one(5R,6S)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one(5R,6S)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-3H-pyrano[5,4-c]pyran-1-one(5R-trans)-6-(beta-D-Glucopyranosyloxy)-5,6-dihydro-5-vinyl-1H,3H-pyrano(3,4-c)pyran-1-one0WE09Z21RC1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-, (5R-trans)-20831-76-94-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one4-ethenyl-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one; 6-(hydroxymethyl)oxane-2,3,4,5-tetrol6-(hydroxymethyl)oxane-2,3,4,5-tetrolA814958ACon1_001284C09782CHEBI:5321DTXSID40878043EINECS 244-070-2LMPR01020110MEGxp0_000872NSC 606402NSC-606402UNII-0WE09Z21RCZINC04098340gentiopicrin_qtgentiopicroside_qtscabrans G3_qtscabrans G4_qt15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20831-76-9
Hit
C0625
Herb
HBIN027509HBIN027510HBIN027602HBIN043281
Npass
NPC170204NPC240940
Tcmid
25017310198303
Tcmsp
MOL000636MOL000646MOL000647
Sym Map
SMIT00064SMIT03196SMIT03197SMIT19203
Tcm Id
22732409541174118
Pub Chem
88708
Tcmbank
TCMBANKIN035244TCMBANKIN039430TCMBANKIN053235TCMBANKIN058032
Etcm Ingredient
Gentiopicringentiopicroside
Itcmdb Generated
ITX-INGREDIENT-B14F40FA29E2ITX-INGREDIENT-BCE6B0BBDBC6ITX-INGREDIENT-D37089B260D7ITX-INGREDIENT-D92F65EFFCDC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.803073.99411
Jx
1.677371.78242
Jy
1.813771.90508
Bic
0.767640.79179
Cic
0.706320.84078
Phi
5.464755.51048
Sic
0.818940.84973
Log D
-1.523-1.614
Sc 0
2526
Sc 1
2728
Sc 2
3941
Type
Other ingredients
Alog P
-1.523-1.614
Chi 0
18.137519.0077
Chi 1
11.972812.3834
Chi 2
10.622611.162
In Ch I
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
356.3270000000001
Pmi X
168.253179.863
Cas Id
20831-76-9
Energy
16.6124.17
Sc 3 C
1011
Sc 3 P
5558
Smiles
C1([H])([H])OC(=O)C(=C([H])O[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]3([H])C([H])=C([H])[H])C3=C1[H]C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
132138
37 Flag
37
Chi 3 C
1.72131.92641
Chi 3 P
10.28769.85661
Chi V 0
13.224913.6341
Chi V 1
7.792737.97927
Chi V 2
5.888776.10918
C Count
1617
Kappa 1
19.753120.727
Kappa 2
8.347148.56632
Kappa 3
3.839993.93816
Mol Log P
-1.671499999999999
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.87588.01
Chi 3 Ch
0
Dipole X
1.160428.28395
Dipole Y
-5.296331.08411
Dipole Z
-0.4031-0.81842
Iac Mean
1.513671.51478
In Ch Ikey
DUAGQYUORDTXOR-GPQRQXLASA-N
Is Chiral
0
Ob Score
22.9778822722.9785.9039816645.9039825.90466.6668599466.6668666.667
Suppress
01
Tcm Name
秦艽龙胆
Chi V 3 C
0.758920.82134
Chi V 3 P
4.391574.56714
Es Sum D O
11.75912.535
Es Sum T N
0
E Adj Equ
357.784378.974
E Adj Mag
490.261521.319
Hba Count
45
Hbd Count
4
Iac Total
68.165569.6291
Jurs Rasa
0.508320.51255
Jurs Rncg
0.11230.11706
Jurs Rncs
4.813385.86993
Jurs Rpcg
0.138340.20202
Jurs Rpcs
1.202861.75655
Jurs Rpsa
0.487440.49167
Jurs Sasa
515.048516.475
Jurs Tasa
262.539263.988
Jurs Tpsa
251.06253.936
Num Atoms
2526
Num Bonds
2728
Num Rings
3
Shadow Xy
93.036896.8434
Shadow Xz
47.177348.1352
Shadow Yz
31.633132.5892
Shadow Nu
3.318053.42448
Tcm Name2
LONG DAN小秦艽Gentiana dahurica
V Adj Equ
265.211278.585
V Adj Mag
310.764325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/秦艽/小秦艽Gentiana dahurica/structure/3D/Gentiopicroside.mol2/TCM_database/2007_3d_all/08304.mol2
Reference
2, 658, 660, 5501, 5505, 5508, 5534
Chi V 3 Ch
0
Dipole Mag
1.786529.8406
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
38.89948.157
Es Sum Ss O
15.76921.216
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.363719.0822
Kappa 2 Am
7.439597.50819
Kappa 3 Am
3.327793.34511
Num Hdonors
4
Num Chains
78
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.6993.708
Es Sum Dds N
0
Es Sum Ds Ch
4.4165.169
Es Sum Dss C
0.3540.679
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
-174.496-214.085
Jurs Dpsa 3
111.557116.276
Jurs Fnsa 1
0.669390.70725
Jurs Fnsa 2
-2.25046-2.43885
Jurs Fnsa 3
-0.18288-0.19516
Jurs Fpsa 1
0.292740.3306
Jurs Fpsa 2
0.401430.48324
Jurs Fpsa 3
0.029970.03371
Jurs Pnsa 1
344.772365.28
Jurs Pnsa 2
-1159.09-1259.6
Jurs Pnsa 3
-100.792-94.1901
Jurs Ppsa 1
151.195170.276
Jurs Ppsa 3
15.483817.3665
Jurs Wnsa 1
177.574188.658
Jurs Wnsa 2
-596.988-650.553
Jurs Wnsa 3
-48.5124-52.0566
Jurs Wpsa 1
78.088787.7002
Jurs Wpsa 3
7.996998.94457
Num Pi Bonds
0
Tcm Name En
Largeleaf gentian rootRough Gentian
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
136.283148.168
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
45
Es Count Ss O
34
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.4540.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.189-8.568
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
45
Admet Alog P98
-1.523-1.614
Admet Ext Ppb
-11.8819-19.7244
Drug Likeness
0.344
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
34
Es Count Dss C
34
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
2526
Rad Of Gyration
3.701053.74594
Shadow Xyfrac
0.642220.65573
Shadow Xzfrac
0.727530.7777
Shadow Yzfrac
0.732170.74777
Strain Energy
13.69.97
Es Count Ss Ch2
12
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.111368.111
Molecular Sasa
516.384525.397
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.41314.8165
Shadow Ylength
10.05119.96774
Shadow Zlength
4.208814.46542
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
452.919462.492
Molecule Weight
194.2356.36368.37
Num Atom Classes
2526
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.68081-6.658
Admet Solubility
-0.45-0.559
Canonical Smiles
C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Gentiopicroside20831-76-9UNII-0WE09Z21RC0WE09Z21RCCHEBI:5321DTXSID40878043EINECS 244-070-2NSC 606402NSC-606402
Minimized Energy
10.576.64
Molecular Weight
356.110368.110
Molecular Volume
267.19275.42
Molecular Weight
356.32356.325368.335
Molecule Formula
C16H20O9
Num Macro Chains
0
Molecular Formula
C16H20O9C17H20O9
Molecular Formula
C16H20O9
Molecular Formula
C16H20O9
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2526
Num Explicit Bonds
2728
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3196.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
34
Molecular Polar Sasa
209.62239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
78
Num Meso Stereo Atoms
0
Molecular Solubility
-1.267-1.924
Admet Ext Hepatotoxic
-4.80539-8.92577
Admet Unknown Alog P98
0
Molecular Surface Area
332.01343.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
45
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4050.455
Admet Ext Ppb Applicability#Md
12.902821.6281
Fda Maximum Daily Dose (Fdamdd)
0.6300.830
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.561813.622
Admet Ext Ppb Applicability#Mdpvalue
00.007777
Molecular Fractional Polar Surface Area
0.4060.425
Admet Ext Hepatotoxic Applicability#Md
10.837813.5324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.8e-057.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.01025
Quantitative Estimate Of Drug Likeness（Qed）
0.3380.344