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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31429
- Core Entity Id
- 38121
- Source Entity Count
- 1
- Preferred Name
- Quercitol
- Name En
- Pubchem Id
- 441437
- Smiles Canonical
- OC1[C@@H](O)[C@H](O)C[C@@H](O)[C@@H]1O
- Molecular Formula
- C6H12O5
- Molecular Weight
- 164.1570
- Inchikey
- IMPKVMRTXBRHRB-MBMOQRBOSA-N
- Inchi
- InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.8054
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2660
- Polar Surface Area
- 101.1500
- Molecular Volume
- 125.5300
- Alogp
- -2.4920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Quercitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Quercitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
欧洲白栎树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU BAI LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Oak
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Quercitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Quercitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-proto-Quercitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-proto-Quercitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1L-1,3,4/2,5-cyclohexanepentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1L-1,3,4/2,5-cyclohexanepentol
Role
alias
Source
HERB_v2
Preferred
No
Name
488-73-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
488-73-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Deoxyinositol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Deoxyinositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-chiro-Inositol, 2-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-chiro-Inositol, 2-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
M8H1D7SDLM
Role
alias
Source
HERB_v2
Preferred
No
Name
M8H1D7SDLM
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Quercitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Quercitol
Role
alias
Source
HERB_v2
Preferred
No
Name
胡葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shallot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Deoxy-myo-inositol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9B61
Role
alias
Source
TCMBank
Preferred
No
Name
Acorn sugar
Role
alias
Source
TCMBank
Preferred
No
Name
C08258
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27371
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1950778
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80197609
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD06797163
Role
alias
Source
TCMBank
Preferred
No
Name
Q0071
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6079050
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M8H1D7SDLM
Role
alias
Source
TCMBank
Preferred
No
Name
Viburnitol
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4097493
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Quercitol欧洲白栎树OU ZHOU BAI LICommon Oak(+)-proto-Quercitol(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol1L-1,3,4/2,5-cyclohexanepentol488-73-35-DeoxyinositolD-chiro-Inositol, 2-deoxy-M8H1D7SDLMd-Quercitol胡葱HU CONGShallot2-Deoxy-myo-inositolAC1L9B61Acorn sugarC08258CHEBI:27371CHEMBL1950778DTXSID80197609MFCD06797163Q0071SCHEMBL6079050UNII-M8H1D7SDLMViburnitolZINC4097493
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041723HBIN024456HBIN041724
Npass
NPC111882
Tcmid
183952471231891
Sym Map
SMIT02257
Tcm Id
1418
Pub Chem
441437
Tcmbank
TCMBANKIN057065TCMBANKIN057064TCMBANKIN058468
Etcm Ingredient
(+)-Quercitol
Itcmdb Generated
ITX-INGREDIENT-754F2CC846C1ITX-INGREDIENT-D1DD838794DBITX-INGREDIENT-1F3178B022E9
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.78992
Jx
2.49257
Jy
2.66866
Bic
0.5174
Cic
1.6695
Phi
2.45761
Sic
0.5174
Log D
-2.492
Sc 0
11
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
-2.492
Chi 0
8.59385
Chi 1
5.03658
Chi 2
4.76762
In Ch I
InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1
Mol Wt
164.157
Pmi X
57.5696
Energy
25.42
Sc 3 C
5
Sc 3 P
20
Smiles
C1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
54
Chi 3 C
1.04875
Chi 3 P
4.19739
Chi V 0
5.82992
Chi V 1
3.44082
Chi V 2
2.84217
Kappa 1
9.0909
Kappa 2
3.16406
Kappa 3
1.6
Mol Log P
-2.805399999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
34.677
Chi 3 Ch
0
Dipole X
-0.57596
Dipole Y
0.09011
Dipole Z
-1.72272
Iac Mean
1.47404
In Ch Ikey
IMPKVMRTXBRHRB-MBMOQRBOSA-N
Is Chiral
0
Suppress
0
Tcm Name
欧洲白栎树
Chi V 3 C
0.46901
Chi V 3 P
1.97125
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
5
Iac Total
33.9029
Jurs Rasa
0.27171
Jurs Rncg
0.20081
Jurs Rncs
9.12307
Jurs Rpcg
0.22051
Jurs Rpcs
2.29014
Jurs Rpsa
0.72828
Jurs Sasa
297.775
Jurs Tasa
80.9113
Jurs Tpsa
216.864
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
40.5803
Shadow Xz
27.6032
Shadow Yz
26.9691
Shadow Nu
1.72455
Tcm Name2
OU ZHOU BAI LI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/7222.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.81868
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
44.804
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.89259
Kappa 2 Am
3.04002
Kappa 3 Am
1.52084
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
-135.953
Jurs Dpsa 3
89.4127
Jurs Fnsa 1
0.72828
Jurs Fnsa 2
-1.41499
Jurs Fnsa 3
-0.28304
Jurs Fpsa 1
0.27171
Jurs Fpsa 2
0.13654
Jurs Fpsa 3
0.01722
Jurs Pnsa 1
216.864
Jurs Pnsa 2
-421.346
Jurs Pnsa 3
-84.2822
Jurs Ppsa 1
80.9113
Jurs Ppsa 3
5.13051
Jurs Wnsa 1
64.5766
Jurs Wnsa 2
-125.466
Jurs Wnsa 3
-25.0971
Jurs Wpsa 1
24.0934
Jurs Wpsa 3
1.52773
Num Pi Bonds
0
Tcm Name En
Common Oak
Admet Psa 2 D
104.077
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.112
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.526
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
5
Admet Alog P98
-2.492
Admet Ext Ppb
-7.8856
Drug Likeness
0.266
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
1.46223
Shadow Xyfrac
0.60639
Shadow Xzfrac
0.65209
Shadow Yzfrac
0.695
Strain Energy
8.18
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
164.068
Molecular Sasa
299.171
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.54405
Shadow Ylength
7.83241
Shadow Zlength
4.95434
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
Molecular Savol
259.682
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83659
Admet Solubility
2.639
Canonical Smiles
C1C(C(C(C(C1O)O)O)O)O
Herb Alias Names
(+)-proto-Quercitol488-73-3(+)-Quercitold-Quercitol(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentolD-chiro-Inositol, 2-deoxy-1L-1,3,4/2,5-cyclohexanepentolM8H1D7SDLM5-Deoxyinositol
Minimized Energy
17.24
Molecular Weight
164.070
Molecular Volume
125.53
Molecular Weight
164.156
Num Macro Chains
0
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Molecular Formula
C6H12O5
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
194.159
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
4
Molecular Solubility
0.485
Admet Ext Hepatotoxic
-2.8066
Admet Unknown Alog P98
0
Molecular Surface Area
159.24
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
5
Molecular Polar Surface Area
101.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.648
Admet Ext Ppb Applicability#Md
11.6897
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.416
Admet Ext Ppb Applicability#Mdpvalue
0.17832
Molecular Fractional Polar Surface Area
0.635
Admet Ext Hepatotoxic Applicability#Md
7.69041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.948685
Quantitative Estimate Of Drug Likeness（Qed）
0.266