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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30362
- Core Entity Id
- 36934
- Source Entity Count
- 1
- Preferred Name
- Polygalytol
- Name En
- Pubchem Id
- 11829766
- Smiles Canonical
- OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C6H12O5
- Molecular Weight
- 164.1570
- Inchikey
- MPCAJMNYNOGXPB-JGWLITMVSA-N
- Inchi
- InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1
- Isomeric Smiles
- C1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5398
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3430
- Polar Surface Area
- 90.1500
- Molecular Volume
- 127.2500
- Alogp
- -2.1740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygalytol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygalytol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Polygalytol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygalytol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
远志; 黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN ZHI; HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort ; Yellowflower Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-anhydro-d-glucitol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-anhydro-d-glucitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MPCAJMNYNOGXPB-JGWLITMVSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MPCAJMNYNOGXPB-JGWLITMVSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3817308
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3817308
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
远志; 黄花远志YUAN ZHI; HUANG HUA YUAN ZHIThinleaf Milkwort ; Yellowflower Milkwort(+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol2,6-anhydro-d-glucitolMPCAJMNYNOGXPB-JGWLITMVSA-NSCHEMBL3817308
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040424
Npass
NPC263615
Tcmid
31824
Pub Chem
11829766
Tcmbank
TCMBANKIN056988
Etcm Ingredient
Polygalytol
Itcmdb Generated
ITX-INGREDIENT-396B301BFDF3ITX-INGREDIENT-806582BC2472
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.35977
Jy
2.5675
Bic
0.76993
Cic
0.79589
Phi
2.80093
Sic
0.76993
Log D
-2.174
Sc 0
11
Sc 1
11
Sc 2
15
Alog P
-2.174
Chi 0
8.43072
Chi 1
5.1639
Chi 2
4.44119
In Ch I
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1
Mol Wt
164.157
Pmi X
42.217
Energy
1.72
Sc 3 C
4
Sc 3 P
19
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
52
Chi 3 C
0.78726
Chi 3 P
3.98765
Chi V 0
5.92071
Chi V 1
3.43169
Chi V 2
2.60289
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.77285
Mol Log P
-2.5398
Sc 3 Ch
0
Alog P Mr
34.893
Chi 3 Ch
0
Dipole X
-0.72524
Dipole Y
-0.28476
Dipole Z
0.18817
Iac Mean
1.47404
In Ch Ikey
MPCAJMNYNOGXPB-JGWLITMVSA-N
Is Chiral
0
Tcm Name
远志; 黄花远志
Chi V 3 C
0.37376
Chi V 3 P
1.78605
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
4
Iac Total
33.9029
Jurs Rasa
0.35455
Jurs Rncg
0.20426
Jurs Rncs
10.2429
Jurs Rpcg
0.18973
Jurs Rpcs
1.87881
Jurs Rpsa
0.64544
Jurs Sasa
302.458
Jurs Tasa
107.238
Jurs Tpsa
195.22
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.5305
Shadow Xz
28.0099
Shadow Yz
21.1947
Shadow Nu
2.38264
Tcm Name2
YUAN ZHI; HUANG HUA YUAN ZHI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6970.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.80154
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
35.702
Es Sum Ss O
4.812
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.89259
Kappa 2 Am
3.46471
Kappa 3 Am
1.68694
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
-87.9827
Jurs Dpsa 3
85.0567
Jurs Fnsa 1
0.64544
Jurs Fnsa 2
-1.24342
Jurs Fnsa 3
-0.2502
Jurs Fpsa 1
0.35455
Jurs Fpsa 2
0.20723
Jurs Fpsa 3
0.03102
Jurs Pnsa 1
195.22
Jurs Pnsa 2
-376.082
Jurs Pnsa 3
-75.6723
Jurs Ppsa 1
107.238
Jurs Ppsa 3
9.38443
Jurs Wnsa 1
59.0459
Jurs Wnsa 2
-113.749
Jurs Wnsa 3
-22.8877
Jurs Wpsa 1
32.4349
Jurs Wpsa 3
2.83839
Num Pi Bonds
0
Tcm Name En
Thinleaf Milkwort ; Yellowflower Milkwort
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
-0.409
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.273
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
-2.174
Admet Ext Ppb
-12.4591
Drug Likeness
0.343
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
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.57416
Shadow Xyfrac
0.63484
Shadow Xzfrac
0.75638
Shadow Yzfrac
0.73648
Strain Energy
2.74
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
164.068
Molecular Sasa
310.634
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.39323
Shadow Ylength
7.29976
Shadow Zlength
3.94234
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
Molecular Savol
269.319
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.07474
Admet Solubility
2.195
Canonical Smiles
C1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
2,6-anhydro-d-glucitolSCHEMBL3817308MPCAJMNYNOGXPB-JGWLITMVSA-N(+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
Minimized Energy
-1.02
Molecular Weight
164.070
Molecular Volume
127.25
Molecular Weight
164.156
Num Macro Chains
0
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
164.688
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.748
Admet Ext Hepatotoxic
-6.17351
Admet Unknown Alog P98
0
Molecular Surface Area
164.07
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
5
Molecular Polar Surface Area
90.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
9.54526
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1604
Admet Ext Ppb Applicability#Mdpvalue
0.973885
Molecular Fractional Polar Surface Area
0.549
Admet Ext Hepatotoxic Applicability#Md
6.15778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016359
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99995
Quantitative Estimate Of Drug Likeness（Qed）
0.343