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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17676
- Core Entity Id
- 22818
- Source Entity Count
- 1
- Preferred Name
- Xylose
- Name En
- Pubchem Id
- 135191
- Smiles Canonical
- O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
- Molecular Formula
- C5H10O5
- Molecular Weight
- 150.1300
- Inchikey
- SRBFZHDQGSBBOR-IOVATXLUSA-N
- Inchi
- InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5823
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3040
- Polar Surface Area
- 90.1500
- Molecular Volume
- 113.5300
- Alogp
- -2.0030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Xylose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Xylose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-(+)-Xylose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Xylose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-xylose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-xylose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xylose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xylose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xylose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xylose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xylose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
管花党参;球花党参;人参;党参;芦荟(库拉索芦荟);狭叶香蒲;灰毛党参;川党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN HUA DANG SHEN;QIU HUA DANG SHEN;REN SHEN;DANG SHEN;LU HUI;XIA YE XIANG PU;HUI MAO DANG SHEN;CHUAN DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tubularflower Asiabell;Subglobose Asiabell;Ginseng;Pilose Asiabell ;Kulaso Aloe Dried Juice ;Narrowleaf Cattail Pollen;Greyhair Asiabell;Szechwan Tangshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4S,5R)-oxane-2,3,4,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5R)-oxane-2,3,4,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S,5S)-Tetrahydro-2H-pyran-2,3,4,5-tetraol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,5]
Role
alias
Source
SymMap_v2
Preferred
No
Name
28697-53-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
41546-41-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-13956
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK449478
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015961496
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC206943
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:47010
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4I4968
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Xyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Xyl
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Xylopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Xylopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Xylose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Xylose
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Ribopyranose (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-ribopyranose
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL8604041
Role
alias
Source
SymMap_v2
Preferred
No
Name
WURCS=1.0/1,0/[X111h
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xylose
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
d(-)-arabinose
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
D-XyloseD-(+)-Xylose管花党参;球花党参;人参;党参;芦荟(库拉索芦荟);狭叶香蒲;灰毛党参;川党参GUAN HUA DANG SHEN;QIU HUA DANG SHEN;REN SHEN;DANG SHEN;LU HUI;XIA YE XIANG PU;HUI MAO DANG SHEN;CHUAN DANG SHENTubularflower Asiabell;Subglobose Asiabell;Ginseng;Pilose Asiabell ;Kulaso Aloe Dried Juice ;Narrowleaf Cattail Pollen;Greyhair Asiabell;Szechwan Tangshen(3R,4S,5R)-oxane-2,3,4,5-tetrol(3S,4S,5S)-Tetrahydro-2H-pyran-2,3,4,5-tetraol(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol1,5]28697-53-241546-41-2AC-13956AK449478AKOS015961496BC206943CHEBI:47010CTK4I4968D-XylD-XylopyranoseD-XylopyranosideL-Ribopyranose (9CI)L-ribopyranoseSCHEMBL8604041WURCS=1.0/1,0/[X111hXylXylopyranoseXylopyranosideXylosided(-)-arabinose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024572HBIN048531
Npass
NPC76074NPC86191
Tcmid
2282732622
Sym Map
SMIT18241SMIT23264
Tcm Id
152834714
Pub Chem
135191
Tcmbank
TCMBANKIN050768
Drug Bank
DB09419
Etcm Ingredient
D(+)-XyloseD-(+)-XyloseXylose
Itcmdb Generated
ITX-INGREDIENT-445FEC6CFDEEITX-INGREDIENT-61A944013950ITX-INGREDIENT-647D7E857D26ITX-INGREDIENT-B567E0E480E0ITX-INGREDIENT-DFF9AF1A1CF5
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92192
Jx
2.34311
Jy
2.57216
Bic
0.57855
Cic
1.4
Phi
2.22153
Sic
0.57855
Log D
-2.003
Sc 0
10
Sc 1
10
Sc 2
14
Type
Other ingredients
Alog P
-2.003
Chi 0
7.72361
Chi 1
4.62589
Chi 2
4.25015
In Ch I
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1
Mol Wt
150.13
Pmi X
38.0842
Energy
20.88
Sc 3 C
4
Sc 3 P
17
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])O[C@]([H])(O[H])[C@]1([H])O[H]
Zagreb
48
Chi 3 C
0.8563
Chi 3 P
3.70183
Chi V 0
5.21361
Chi V 1
2.96542
Chi V 2
2.27242
Kappa 1
8.1
Kappa 2
2.93877
Kappa 3
1.55017
Mol Log P
-2.5823
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
29.96
Chi 3 Ch
0
Dipole X
-1.73431
Dipole Y
-0.98639
Dipole Z
1.01599
Iac Mean
1.5
In Ch Ikey
SRBFZHDQGSBBOR-IOVATXLUSA-N
Is Chiral
0
Suppress
0
Tcm Name
管花党参;球花党参;人参;党参;芦荟(库拉索芦荟);狭叶香蒲;灰毛党参;川党参
Chi V 3 C
0.33839
Chi V 3 P
1.47404
Es Sum D O
0
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
1
Hbd Count
3
Iac Total
30
Jurs Rasa
0.2777
Jurs Rncg
0.20706
Jurs Rncs
9.54002
Jurs Rpcg
0.29844
Jurs Rpcs
3.38781
Jurs Rpsa
0.72229
Jurs Sasa
279.179
Jurs Tasa
77.5299
Jurs Tpsa
201.649
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
37.4075
Shadow Xz
26.1247
Shadow Yz
21.1671
Shadow Nu
1.97946
Tcm Name2
GUAN HUA DANG SHEN;QIU HUA DANG SHEN;REN SHEN;DANG SHEN;LU HUI;XIA YE XIANG PU;HUI MAO DANG SHEN;CHUAN DANG SHEN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/9026.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
2.23897
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
35.25
Es Sum Ss O
4.468
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.90204
Kappa 2 Am
2.81134
Kappa 3 Am
1.46581
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
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
-124.119
Jurs Dpsa 3
84.6147
Jurs Fnsa 1
0.72229
Jurs Fnsa 2
-1.35293
Jurs Fnsa 3
-0.27248
Jurs Fpsa 1
0.2777
Jurs Fpsa 2
0.17047
Jurs Fpsa 3
0.0306
Jurs Pnsa 1
201.649
Jurs Pnsa 2
-377.708
Jurs Pnsa 3
-76.07
Jurs Ppsa 1
77.5299
Jurs Ppsa 3
8.54473
Jurs Wnsa 1
56.2962
Jurs Wnsa 2
-105.448
Jurs Wnsa 3
-21.2371
Jurs Wpsa 1
21.6447
Jurs Wpsa 3
2.38551
Num Pi Bonds
0
Tcm Name En
Tubularflower Asiabell;Subglobose Asiabell;Ginseng;Pilose Asiabell ;Kulaso Aloe Dried Juice ;Narrowleaf Cattail Pollen;Greyhair Asiabell;Szechwan Tangshen
Admet Psa 2 D
92.192
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.154
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.233
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
-2.003
Admet Ext Ppb
-9.45421
Drug Likeness
0.304
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.45488
Shadow Xyfrac
0.65526
Shadow Xzfrac
0.71141
Shadow Yzfrac
0.73395
Strain Energy
7.98
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.053
Molecular Sasa
285.855
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.52585
Shadow Ylength
6.69579
Shadow Zlength
4.30714
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
Molecular Savol
248.807
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.1157
Admet Solubility
2.002
Canonical Smiles
C1C(C(C(C(O1)O)O)O)O
Herb Alias Names
D-XylD-XylopyranoseD-XylopyranosideXylXylopyranoseXylopyranosideXyloseXyloside(3R,4S,5R)-oxane-2,3,4,5-tetrol
Minimized Energy
12.9
Molecular Weight
150.050
Molecular Volume
113.53
Molecular Weight
150.13
Num Macro Chains
0
Molecular Formula
C5H10O5
Molecular Formula
C5H10O5
Molecular Formula
C5H10O5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
164.688
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.668
Admet Ext Hepatotoxic
-4.05019
Admet Unknown Alog P98
0
Molecular Surface Area
145.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
90.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.576
Admet Ext Ppb Applicability#Md
18.8487
Fda Maximum Daily Dose (Fdamdd)
0.0040.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4471
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.617
Admet Ext Hepatotoxic Applicability#Md
6.44263
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001097
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99972
Quantitative Estimate Of Drug Likeness（Qed）
0.3040.348