Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43871
- Core Entity Id
- 86882
- Source Entity Count
- 1
- Preferred Name
- methyl-alpha-D-mannopyranoside
- Name En
- Pubchem Id
- 101798
- Smiles Canonical
- CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Molecular Formula
- C7H14O6
- Molecular Weight
- 194.1820
- Inchikey
- HOVAGTYPODGVJG-VEIUFWFVSA-N
- Inchi
- InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.1050
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 99.3800
- Molecular Volume
- 154.0000
- Alogp
- -2.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
methyl-alpha-D-mannopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl-alpha-D-mannopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lilium lancifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Lilium lancifolium
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN013048
Etcm Ingredient
methyl-alpha-D-mannopyranoside
Itcmdb Generated
ITX-INGREDIENT-979451DA19D8ITX-INGREDIENT-C161CA1CDC67
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.50738
Jx
2.47079
Jy
2.72089
Bic
0.67758
Cic
1.19305
Phi
3.59887
Sic
0.67758
Log D
-2.105
Sc 0
13
Sc 1
13
Sc 2
18
Alog P
-2.105
Chi 0
10.0081
Chi 1
6.11259
Chi 2
5.1497
Pmi X
84.645
Energy
21.14
Sc 3 C
5
Sc 3 P
24
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
62
37 Flag
37
Chi 3 C
0.91068
Chi 3 P
4.80008
Chi V 0
7.1992
Chi V 1
3.94776
Chi V 2
2.93297
C Count
7
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.08333
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
40.674
Chi 3 Ch
0
Dipole X
-0.02323
Dipole Y
-0.52928
Dipole Z
0.06075
Iac Mean
1.47843
Is Chiral
0
Tcm Name
百合
Chi V 3 C
0.40997
Chi V 3 P
2.08075
Es Sum D O
0
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
4
Iac Total
39.9177
Jurs Rasa
0.41699
Jurs Rncg
0.17507
Jurs Rncs
8.66624
Jurs Rpcg
0.24236
Jurs Rpcs
1.63903
Jurs Rpsa
0.583
Jurs Sasa
339.996
Jurs Tasa
141.776
Jurs Tpsa
198.22
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
48.9023
Shadow Xz
31.5127
Shadow Yz
29.197
Shadow Nu
1.70247
Tcm Name2
Lilium lancifolium
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/百合/Lilium lancifolium/3D/methyl-alpha-D-mannopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
0.53325
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
36.573
Es Sum Ss O
9.647
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
4.31664
Kappa 3 Am
1.98433
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
1.298
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.4445
Jurs Dpsa 3
86.6571
Jurs Fnsa 1
0.583
Jurs Fnsa 2
-1.31045
Jurs Fnsa 3
-0.22379
Jurs Fpsa 1
0.41699
Jurs Fpsa 2
0.31982
Jurs Fpsa 3
0.03109
Jurs Pnsa 1
198.22
Jurs Pnsa 2
-445.545
Jurs Pnsa 3
-76.0862
Jurs Ppsa 1
141.776
Jurs Ppsa 3
10.5709
Jurs Wnsa 1
67.3942
Jurs Wnsa 2
-151.484
Jurs Wnsa 3
-25.869
Jurs Wpsa 1
48.2033
Jurs Wpsa 3
3.59405
Num Pi Bonds
0
Tcm Name En
Lily bulb
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
101.122
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.44
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.914
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-2.105
Admet Ext Ppb
-19.8886
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
1
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.69146
Shadow Xyfrac
0.66437
Shadow Xzfrac
0.70454
Shadow Yzfrac
0.67531
Strain Energy
7.92
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
194.079
Molecular Sasa
342.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.72627
Shadow Ylength
8.43502
Shadow Zlength
5.12562
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
296.274
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.79773
Admet Solubility
1.749
Minimized Energy
13.22
Molecular Weight
194.080
Molecular Volume
154
Molecular Weight
194.182
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.459
Admet Ext Hepatotoxic
-9.66345
Admet Unknown Alog P98
0
Molecular Surface Area
198.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.498
Admet Ext Ppb Applicability#Md
11.1276
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8563
Admet Ext Ppb Applicability#Mdpvalue
0.420853
Molecular Fractional Polar Surface Area
0.501
Admet Ext Hepatotoxic Applicability#Md
8.62409
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000427
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.646523
Quantitative Estimate Of Drug Likeness（Qed）
0.386