Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 4Herb: 12Ingredient: 1Meta-analysis: 8Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25605
- Core Entity Id
- 31655
- Source Entity Count
- 1
- Preferred Name
- Mtl
- Name En
- Pubchem Id
- 6251
- Smiles Canonical
- OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
- Molecular Formula
- C6H14O6
- Molecular Weight
- 182.1720
- Inchikey
- FBPFZTCFMRRESA-KVTDHHQDSA-N
- Inchi
- InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
- Isomeric Smiles
- C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
- Cas Id
- 69-65-8
- Ob Score
- 17.7345
- Mol Logp
- -3.5854
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2610
- Polar Surface Area
- 121.3800
- Molecular Volume
- 146.1100
- Alogp
- -2.9410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mannitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Mannitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mannitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mannitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mannitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mtl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mtl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mtl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
69-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
69-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordycepic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordycepic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-mannitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-mannitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosmol
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosmol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manna sugar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Manna sugar
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannite
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmitrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmitrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Osmofundin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmofundin
Role
alias
Source
HERB_v2
Preferred
No
Name
Resectisol
Role
alias
Source
HERB_v2
Preferred
No
Name
Resectisol
Role
alias
Source
itcmdb_public
Preferred
No
Name
mannitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
mannitol
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
D-(-)-Mannitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Mannitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡黄连;花白蜡树;牛舌头;女贞子;三台红花;斩龙剑;冬虫夏草;干地黄;昆布;水栀;法国柽柳;鸭跖草;一支香;蒲黄;西藏胡黄连;雉;天南星;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Picrorhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
D-mannitol;mannitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
猪苓;前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Peucedanum praeruptorum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Polyporus umbellatus;QIAN HU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mannitol韮子Allium tuberosum Rottl69-65-8Cordycepic acidD-mannitolDiosmolManna sugarManniteOsmitrolOsmofundinResectisol13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinalD-(-)-Mannitol胡黄连;花白蜡树;牛舌头;女贞子;三台红花;斩龙剑;冬虫夏草;干地黄;昆布;水栀;法国柽柳;鸭跖草;一支香;蒲黄;西藏胡黄连;雉;天南星;HU HUANG LIANPicrorhizaD-mannitol;mannitol猪苓;前胡Peucedanum praeruptorumPolyporus umbellatus;QIAN HU4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
133-43-769-65-8
Hit
C0206
Herb
HBIN034420HBIN035817
Npass
NPC252553NPC86412
Tcmid
1349730270
Tcmsp
MOL000003
Sym Map
SMIT02696SMIT16430SMIT25303
Tcm Id
105412809
Pub Chem
6251
Tcmbank
TCMBANKIN050535TCMBANKIN018296TCMBANKIN054013TCMBANKIN057114
Etcm Ingredient
D-(-)-MannitolD-Mannitol
Itcmdb Generated
ITX-INGREDIENT-C453DB345E00ITX-INGREDIENT-CF68016DD086ITX-INGREDIENT-888A1EC6DED1ITX-INGREDIENT-96DDF63B0A20ITX-INGREDIENT-B444AD495019ITX-INGREDIENT-FBE0E55206BEITX-INGREDIENT-6631CFF084DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.74284
Jy
4.06418
Bic
0.65086
Cic
1.33333
Phi
5.30519
Sic
0.62807
Log D
-2.941
Sc 0
12
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
-2.941
Chi 0
9.72361
Chi 1
5.54011
Chi 2
4.48929
In Ch I
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
Mol Wt
182.172
Pmi X
34.2739
Cas Id
69-65-8
Energy
1.59
Sc 3 C
4
Sc 3 P
16
Smiles
C([H])([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.8563
Chi 3 P
3.91238
Chi V 0
6.40689
Chi V 1
3.48174
Chi V 2
2.48102
C Count
6
Kappa 1
12
Kappa 2
5.61224
Kappa 3
3.51562
Mol Log P
-3.585399999999998
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
38.403
Chi 3 Ch
0
Dipole X
-8e-05
Dipole Y
7e-05
Dipole Z
0.00107
Iac Mean
1.45726
In Ch Ikey
FBPFZTCFMRRESA-KVTDHHQDSA-N
Is Chiral
0
Ob Score
17.7345429317.735
Suppress
0
Tcm Name
韮子
Chi V 3 C
0.38295
Chi V 3 P
1.51247
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
6
Iac Total
37.8889
Jurs Rasa
0.25538
Jurs Rncg
0.16833
Jurs Rncs
8.44116
Jurs Rpcg
0.19207
Jurs Rpcs
0.97422
Jurs Rpsa
0.74461
Jurs Sasa
333.838
Jurs Tasa
85.2588
Jurs Tpsa
248.579
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
44.8881
Shadow Xz
40.454
Shadow Yz
23.8129
Shadow Nu
2.17095
Tcm Name2
HU HUANG LIAN
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/Mannitol.mol2;/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/Allium tuberosum Rottl/structure/Mannitol.mol2
Reference
2, 373, 502, 658, 660, 5501
Chi V 3 Ch
0
Dipole Mag
0.00107
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
52.176
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.76
Kappa 2 Am
5.41346
Kappa 3 Am
3.35962
Num Hdonors
6
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
-163.32
Jurs Dpsa 3
103.95
Jurs Fnsa 1
0.74461
Jurs Fnsa 2
-1.74068
Jurs Fnsa 3
-0.29046
Jurs Fpsa 1
0.25538
Jurs Fpsa 2
0.14708
Jurs Fpsa 3
0.02092
Jurs Pnsa 1
248.579
Jurs Pnsa 2
-581.104
Jurs Pnsa 3
-96.9633
Jurs Ppsa 1
85.2588
Jurs Ppsa 3
6.98655
Jurs Wnsa 1
82.9851
Jurs Wnsa 2
-193.995
Jurs Wnsa 3
-32.37
Jurs Wpsa 1
28.4626
Jurs Wpsa 3
2.33237
Num Pi Bonds
0
Tcm Name En
Allium tuberosum Rottl
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
124.892
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
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.452
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.393
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
6
Admet Alog P98
-2.941
Admet Ext Ppb
-11.3757
Drug Likeness
0.261
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
14
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.4386
Shadow Xyfrac
0.68088
Shadow Xzfrac
0.64532
Shadow Yzfrac
0.78416
Strain Energy
2.95
Es Count Ss Ch2
2
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
182.079
Molecular Sasa
337.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6659
Shadow Ylength
5.65116
Shadow Zlength
5.37361
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
Molecular Savol
292.632
Molecule Weight
182.2
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85695
Admet Solubility
3.353
Canonical Smiles
C(C(C(C(C(CO)O)O)O)O)O
Herb Alias Names
D-mannitol69-65-8ManniteOsmitrolManna sugarCordycepic acidOsmofundinResectisolDiosmol
Minimized Energy
-1.36
Molecular Weight
182.080
Molecular Volume
146.11
Molecular Weight
182.172
Num Macro Chains
0
Molecular Formula
C6H14O6
Molecular Formula
C6H14O6
Molecular Formula
C6H14O6
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
229.661
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
4
Molecular Solubility
0.731
Admet Ext Hepatotoxic
-5.22946
Admet Unknown Alog P98
0
Molecular Surface Area
194.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
121.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.679
Admet Ext Ppb Applicability#Md
10.1063
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7554
Admet Ext Ppb Applicability#Mdpvalue
0.877502
Molecular Fractional Polar Surface Area
0.625
Admet Ext Hepatotoxic Applicability#Md
6.62286
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999255
Quantitative Estimate Of Drug Likeness（Qed）
0.261