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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44457
- Core Entity Id
- 87468
- Source Entity Count
- 1
- Preferred Name
- n-butyl-alpha-d-mannopyranside
- Name En
- Pubchem Id
- 656941
- Smiles Canonical
- CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
- Molecular Formula
- C10H20O6
- Molecular Weight
- 236.2620
- Inchikey
- BZANQLIRVMZFOS-ZJDVBMNYSA-N
- Inchi
- InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.7770
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 99.3800
- Molecular Volume
- 194.4800
- Alogp
- -0.7770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
n-butyl-alpha-d-mannopyranside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-butyl-alpha-d-mannopyranside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胖大海
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Seed of Boat-fruited Sterculia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胖大海Seed of Boat-fruited Sterculia9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015099
Etcm Ingredient
n-butyl-alpha-d-mannopyranside
Itcmdb Generated
ITX-INGREDIENT-8EC5199A48E4ITX-INGREDIENT-FCDC72BA6FF1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03063
Jx
2.33829
Jy
2.54733
Bic
0.75765
Cic
0.96936
Phi
5.60228
Sic
0.75765
Log D
-0.777
Sc 0
16
Sc 1
16
Sc 2
21
Alog P
-0.777
Chi 0
12.1294
Chi 1
7.61259
Chi 2
6.23724
Pmi X
91.3395
Energy
23.08
Sc 3 C
5
Sc 3 P
27
Smiles
O(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
Zagreb
74
37 Flag
37
Chi 3 C
0.91068
Chi 3 P
5.45417
Chi V 0
9.32052
Chi V 1
5.53529
Chi V 2
3.92162
C Count
10
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
3.49519
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
54.547
Chi 3 Ch
0
Dipole X
-0.92957
Dipole Y
0.3311
Dipole Z
0.41283
Iac Mean
1.41526
Is Chiral
0
Tcm Name
胖大海
Admet Bbb
-1.994
Chi V 3 C
0.40997
Chi V 3 P
2.62845
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
2
Hbd Count
4
Iac Total
50.9497
Jurs Rasa
0.52382
Jurs Rncg
0.16441
Jurs Rncs
7.75113
Jurs Rpcg
0.23922
Jurs Rpcs
0.69333
Jurs Rpsa
0.47617
Jurs Sasa
412.672
Jurs Tasa
216.166
Jurs Tpsa
196.506
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
63.5741
Shadow Xz
43.8102
Shadow Yz
29.8039
Shadow Nu
2.81251
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/胖大海/structure/n-butyl-alpha-d-mannopyranside.mol2
Chi V 3 Ch
0
Dipole Mag
1.06965
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
37.45
Es Sum Ss O
10.376
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8234
Kappa 2 Am
6.48438
Kappa 3 Am
3.37376
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
1.996
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-236.358
Jurs Dpsa 3
90.3449
Jurs Fnsa 1
0.78637
Jurs Fnsa 2
-1.88213
Jurs Fnsa 3
-0.19928
Jurs Fpsa 1
0.21362
Jurs Fpsa 2
0.16628
Jurs Fpsa 3
0.01965
Jurs Pnsa 1
324.515
Jurs Pnsa 2
-776.701
Jurs Pnsa 3
-82.2343
Jurs Ppsa 1
88.1571
Jurs Ppsa 3
8.11059
Jurs Wnsa 1
133.918
Jurs Wnsa 2
-320.523
Jurs Wnsa 3
-33.9358
Jurs Wpsa 1
36.38
Jurs Wpsa 3
3.34701
Num Pi Bonds
0
Tcm Name En
Seed of Boat-fruited Sterculia
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
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
1.726
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.885
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
-0.777
Admet Ext Ppb
-15.0956
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
20
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.25087
Shadow Xyfrac
0.54494
Shadow Xzfrac
0.70335
Shadow Yzfrac
0.71851
Strain Energy
10.25
Es Count Ss Ch2
4
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
236.126
Molecular Sasa
416.752
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2357
Shadow Ylength
8.81421
Shadow Zlength
4.70599
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Molecular Savol
357.809
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.00533
Admet Solubility
0.756
Minimized Energy
12.83
Molecular Weight
236.130
Molecular Volume
194.48
Molecular Weight
236.262
Num Macro Chains
0
Molecular Formula
C10H20O6
Molecular Formula
C10H20O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.511
Admet Ext Hepatotoxic
-10.8361
Admet Unknown Alog P98
0
Molecular Surface Area
249.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.409
Admet Ext Ppb Applicability#Md
11.3422
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4006
Admet Ext Ppb Applicability#Mdpvalue
0.316479
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
6.9022
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010237
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997112
Quantitative Estimate Of Drug Likeness（Qed）
0.438