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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39703
- Core Entity Id
- 75837
- Source Entity Count
- 1
- Preferred Name
- 1-o-beta-d-glucopyranosylamplexin
- Name En
- Pubchem Id
- 101273519
- Smiles Canonical
- C=CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCOC(=O)C2CO
- Molecular Formula
- C16H26O9
- Molecular Weight
- 362.3750
- Inchikey
- ISPPLOMGZOFTJR-CVHPTAFNSA-N
- Inchi
- InChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9-,10-,11+,12+,13-,14+,16+/m0/s1
- Isomeric Smiles
- C=C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CCOC(=O)[C@H]2CO
- Cas Id
- Ob Score
- Mol Logp
- -2.2233
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2510
- Polar Surface Area
- 145.9100
- Molecular Volume
- 287.0900
- Alogp
- -1.7760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-o-beta-d-glucopyranosylamplexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosylamplexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-O-beta-D-glucopyranosylamplexine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-beta-d-glucopyranosylamplexine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-O-beta-D-glucopyranosylamplexine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002855
Npass
NPC166433
Tcmid
8602
Sym Map
SMIT15611
Pub Chem
101273519
Tcmbank
TCMBANKIN035715
Etcm Ingredient
1-o-beta-d-glucopyranosylamplexine
Itcmdb Generated
ITX-INGREDIENT-2E540738B495ITX-INGREDIENT-AAF01037743B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75326
Jx
1.88645
Jy
2.02856
Bic
0.78073
Cic
0.89058
Phi
7.46778
Sic
0.80822
Log D
-1.776
Sc 0
25
Sc 1
26
Sc 2
36
Alog P
-1.776
Chi 0
18.5601
Chi 1
11.9383
Chi 2
10.1313
In Ch I
InChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9-,10-,11+,12+,13-,14+,16+/m0/s1
Mol Wt
362.3750000000002
Pmi X
184.6
Energy
18.88
Sc 3 C
9
Sc 3 P
49
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@@](C([H])=C([H])[H])([H])[C@]2([H])C([H])([H])C([H])([H])OC(=O)[C@@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.58521
Chi 3 P
9.263
Chi V 0
13.8079
Chi V 1
8.263
Chi V 2
6.33926
C Count
16
Kappa 1
21.3018
Kappa 2
9.79629
Kappa 3
4.83798
Mol Log P
-2.223299999999997
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.866
Chi 3 Ch
0
Dipole X
-2.31955
Dipole Y
0.21068
Dipole Z
-0.34572
Iac Mean
1.46182
In Ch Ikey
ISPPLOMGZOFTJR-CVHPTAFNSA-N
Is Chiral
0
Tcm Name
龙胆草
Chi V 3 C
0.8481
Chi V 3 P
4.86586
Es Sum D O
11.764
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
4
Hbd Count
5
Iac Total
74.5529
Jurs Rasa
0.47441
Jurs Rncg
0.1146
Jurs Rncs
4.81363
Jurs Rpcg
0.21511
Jurs Rpcs
1.55867
Jurs Rpsa
0.52558
Jurs Sasa
540.156
Jurs Tasa
256.259
Jurs Tpsa
283.897
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
97.474
Shadow Xz
49.5479
Shadow Yz
31.2601
Shadow Nu
3.51246
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/龙胆草/structure/1-O-beta-D-glucopyranosylamplexine.mol2
Chi V 3 Ch
0
Dipole Mag
2.35461
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
48.111
Es Sum Ss O
15.745
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4025
Kappa 2 Am
9.15058
Kappa 3 Am
4.44086
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
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
3.724
Es Sum Dds N
0
Es Sum Ds Ch
1.593
Es Sum Dss C
-0.474
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
-203.952
Jurs Dpsa 3
123.629
Jurs Fnsa 1
0.68878
Jurs Fnsa 2
-2.37694
Jurs Fnsa 3
-0.20211
Jurs Fpsa 1
0.31121
Jurs Fpsa 2
0.38564
Jurs Fpsa 3
0.02677
Jurs Pnsa 1
372.054
Jurs Pnsa 2
-1283.92
Jurs Pnsa 3
-109.167
Jurs Ppsa 1
168.102
Jurs Ppsa 3
14.4614
Jurs Wnsa 1
200.967
Jurs Wnsa 2
-693.517
Jurs Wnsa 3
-58.9673
Jurs Wpsa 1
90.8015
Jurs Wpsa 3
7.81144
Num Pi Bonds
0
Tcm Name En
Gentiana scabra
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.11
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.023
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-1.776
Admet Ext Ppb
-17.6556
Drug Likeness
0.251
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
9
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
3.41443
Shadow Xyfrac
0.66127
Shadow Xzfrac
0.74203
Shadow Yzfrac
0.74489
Strain Energy
12.34
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.158
Molecular Sasa
547.022
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3147
Shadow Ylength
9.62493
Shadow Zlength
4.36009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
C=C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CCOC(=O)[C@H]2CO
Molecular Savol
473.566
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45996
Admet Solubility
0.253
Canonical Smiles
C=CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCOC(=O)C2CO
Minimized Energy
6.54
Molecular Weight
362.160
Molecular Volume
287.09
Molecular Weight
362.372
Num Macro Chains
0
Molecular Formula
C16H26O9
Molecular Formula
C16H26O9
Molecular Formula
C16H26O9
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.964
Admet Ext Hepatotoxic
-14.0351
Admet Unknown Alog P98
0
Molecular Surface Area
358.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.437
Admet Ext Ppb Applicability#Md
11.965
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7469
Admet Ext Ppb Applicability#Mdpvalue
0.102284
Molecular Fractional Polar Surface Area
0.407
Admet Ext Hepatotoxic Applicability#Md
9.34648
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.293289
Quantitative Estimate Of Drug Likeness（Qed）
0.251