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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20836
- Core Entity Id
- 26342
- Source Entity Count
- 1
- Preferred Name
- Gup
- Name En
- Pubchem Id
- 439680
- Smiles Canonical
- C(C1C(C(C(C(O1)O)O)O)O)O
- Molecular Formula
- C6H12O6
- Molecular Weight
- 180.1560
- Inchikey
- WQZGKKKJIJFFOK-RWOPYEJCSA-N
- Inchi
- InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
- Cas Id
- 7322-31-8
- Ob Score
- 43.0427
- Mol Logp
- -3.2214
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2900
- Polar Surface Area
- 110.3800
- Molecular Volume
- 137.8800
- Alogp
- -2.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gup
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gup
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gup
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
7322-31-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7322-31-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28563
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUO87O37MT
Role
alias
Source
itcmdb_public
Preferred
No
Name
CUO87O37MT
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501015877
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501015877
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemoglobin randwick
Role
alias
Source
HERB_v2
Preferred
No
Name
Hemoglobin randwick
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-CUO87O37MT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CUO87O37MT
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Mannopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Mannopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Mannose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Mannose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Mannose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Mannose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannose-B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mannose-b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参;芦荟(库拉索芦荟)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng;Kulaso Aloe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol7322-31-8CHEBI:28563CUO87O37MTDTXSID501015877Hemoglobin randwickUNII-CUO87O37MTbeta-D-Mannopyranosebeta-D-Mannosebeta-MannoseMannose-B人参;芦荟(库拉索芦荟)REN SHEN;LU HUIGinseng;Kulaso Aloe Dried Juice
Cross References
Trusted external identifiers retained for this final record.
Cas
7322-31-8
Herb
HBIN028550
Npass
NPC144213
Tcmid
13501
Tcmsp
MOL005367
Sym Map
SMIT07140SMIT16432
Pub Chem
4396804443146971098
Tcmbank
TCMBANKIN053817
Etcm Ingredient
Mannose-b
Itcmdb Generated
ITX-INGREDIENT-A6E0CB6ACC58ITX-INGREDIENT-F889425A346F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52205
Jx
2.45778
Jy
2.692
Bic
0.7035
Cic
1.0629
Phi
2.99364
Sic
0.7035
Log D
-2.514
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
-2.514
Chi 0
9.30096
Chi 1
5.57458
Chi 2
4.95866
In Ch I
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
Mol Wt
180.156
Pmi X
68.8061
Cas Id
7322-31-8
Energy
1.86
Sc 3 C
5
Sc 3 P
22
Smiles
C([H])([H])(O[H])[C@]1([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])O1
Zagreb
58
Chi 3 C
0.97971
Chi 3 P
4.49873
Chi V 0
6.23817
Chi V 1
3.562
Chi V 2
2.71944
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
-3.221399999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.923
Chi 3 Ch
0
Dipole X
-0.82594
Dipole Y
-0.02705
Dipole Z
1.93792
Iac Mean
1.5
In Ch Ikey
WQZGKKKJIJFFOK-RWOPYEJCSA-N
Is Chiral
0
Ob Score
43.0427489543.043
Suppress
0
Tcm Name
人参;芦荟(库拉索芦荟)
Chi V 3 C
0.41528
Chi V 3 P
1.86705
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
4
Iac Total
36
Jurs Rasa
0.27685
Jurs Rncg
0.17408
Jurs Rncs
8.72921
Jurs Rpcg
0.25305
Jurs Rpcs
3.97283
Jurs Rpsa
0.72314
Jurs Sasa
311.446
Jurs Tasa
86.2249
Jurs Tpsa
225.221
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
43.4073
Shadow Xz
29.389
Shadow Yz
27.5245
Shadow Nu
1.72002
Tcm Name2
REN SHEN;LU HUI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5189.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.10676
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
44.657
Es Sum Ss O
4.575
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.84503
Kappa 2 Am
3.64891
Kappa 3 Am
1.76232
Num Hdonors
5
Num Chains
5
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
-138.996
Jurs Dpsa 3
95.8178
Jurs Fnsa 1
0.72314
Jurs Fnsa 2
-1.63467
Jurs Fnsa 3
-0.27604
Jurs Fpsa 1
0.27685
Jurs Fpsa 2
0.20092
Jurs Fpsa 3
0.03162
Jurs Pnsa 1
225.221
Jurs Pnsa 2
-509.111
Jurs Pnsa 3
-85.9695
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
9.84832
Jurs Wnsa 1
70.1443
Jurs Wnsa 2
-158.561
Jurs Wnsa 3
-26.7749
Jurs Wpsa 1
26.8544
Jurs Wpsa 3
3.06722
Num Pi Bonds
0
Tcm Name En
Ginseng;Kulaso Aloe Dried Juice
Admet Psa 2 D
113.007
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.526
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.041
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.514
Admet Ext Ppb
-20.5037
Drug Likeness
0.29
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.60613
Shadow Xyfrac
0.59361
Shadow Xzfrac
0.6652
Shadow Yzfrac
0.64743
Strain Energy
3.22
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
180.063
Molecular Sasa
315.862
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.71727
Shadow Ylength
8.38836
Shadow Zlength
5.0681
Admet Bbb Level
4
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
Molecular Savol
274.588
Molecule Weight
180.18
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.58948
Admet Solubility
2.255
Canonical Smiles
C(C1C(C(C(C(O1)O)O)O)O)O
Herb Alias Names
beta-D-Mannopyranosebeta-D-Mannose7322-31-8beta-Mannose(2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrolUNII-CUO87O37MTHemoglobin randwickCUO87O37MTCHEBI:28563DTXSID501015877
Minimized Energy
-1.36
Molecular Weight
180.060
Molecular Volume
137.88
Molecular Weight
180.156
Num Macro Chains
0
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.663
Admet Ext Hepatotoxic
-9.68144
Admet Unknown Alog P98
0
Molecular Surface Area
174.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.633
Admet Ext Ppb Applicability#Md
10.5499
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6435
Admet Ext Ppb Applicability#Mdpvalue
0.713121
Molecular Fractional Polar Surface Area
0.633
Admet Ext Hepatotoxic Applicability#Md
6.29475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000701
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999883
Quantitative Estimate Of Drug Likeness（Qed）
0.290