ITCMDBv1
IngredientID 7894

6-o-malonyl-beta-methyl-d-glucopyranoside

C10H16O9

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7894
Core Entity Id
11948
Source Entity Count
1
Preferred Name
6-o-malonyl-beta-methyl-d-glucopyranoside
Name En
Pubchem Id
5319243
Smiles Canonical
COC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O
Molecular Formula
C10H16O9
Molecular Weight
280.2290
Inchikey
JHZXMTZJWGLQRP-PMZAMSJHSA-N
Inchi
InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/t4-,7-,8+,9-,10-/m1/s1
Isomeric Smiles
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O
Cas Id
Ob Score
10.9020
Mol Logp
-2.5417
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.3160
Polar Surface Area
142.7500
Molecular Volume
207.1700
Alogp
-1.9160

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
6-O-Malonyl-Beta-Methyl-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-O-Malonyl-Beta-Methyl-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-malonyl-beta-methyl-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-O-malonyl-beta-methyl-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-malonyl-beta-methyl-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-malonyl-beta-methyl-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-keto-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-2-tetrahydropyranyl]methoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-o-malonyl-beta-methyl-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
6-o-malonyl-β-methyl-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
79384-28-4
Role
alias
Source
HERB_v2
Preferred
No
Name
79384-28-4
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid3-keto-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]propionic acid3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-2-tetrahydropyranyl]methoxy]propanoic acid3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]propanoic acid3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]propanoic acid6-o-malonyl-β-methyl-d-glucopyranoside79384-28-4

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012689
Npass
NPC100973
Tcmid
1344031488
Tcmsp
MOL009872
Sym Map
SMIT10954
Pub Chem
5319243
Tcmbank
TCMBANKIN043927
Etcm Ingredient
6-O-malonyl-beta-methyl-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-360A7DF36E2B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.53688
Jx
2.33516
Jy
2.58444
Bic
0.80524
Cic
0.71104
Phi
5.94284
Sic
0.83261
Log D
-3.389
Sc 0
19
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
-1.916
Chi 0
14.577
Chi 1
8.86227
Chi 2
8.05353
In Ch I
InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/t4-,7-,8+,9-,10-/m1/s1
Mol Wt
280.229
Pmi X
102.375
Energy
4.89
Sc 3 C
7
Sc 3 P
31
Smiles
COC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O
Zagreb
90
Chi 3 C
1.6076
Chi 3 P
6.17973
Chi V 0
10.1311
Chi V 1
5.46329
Chi V 2
4.00393
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
-2.541699999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.17
Chi 3 Ch
0
Dipole X
-0.54204
Dipole Y
-8.98158
Dipole Z
-0.85134
Iac Mean
1.53646
In Ch Ikey
JHZXMTZJWGLQRP-PMZAMSJHSA-N
Is Chiral
0
Ob Score
10.90210.9020959510.902096
Suppress
0
Chi V 3 C
0.53345
Chi V 3 P
2.60496
Es Sum D O
21.26
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
5
Hbd Count
3
Iac Total
53.7763
Jurs Rasa
0.34392
Jurs Rncg
0.12785
Jurs Rncs
5.1784
Jurs Rpcg
0.18819
Jurs Rpcs
1.5454
Jurs Rpsa
0.65607
Jurs Sasa
453.659
Jurs Tasa
156.026
Jurs Tpsa
297.633
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
73.6216
Shadow Xz
44.9044
Shadow Yz
29.1056
Shadow Nu
3.46434
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5163.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
9.0381
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
36.983
Es Sum Ss O
14.41
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1154
Kappa 2 Am
7.0066
Kappa 3 Am
4.28204
Num Hdonors
4
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-2.349
Es Sum S Ch3
1.227
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-103.929
Jurs Dpsa 3
113.74
Jurs Fnsa 1
0.61454
Jurs Fnsa 2
-1.86242
Jurs Fnsa 3
-0.2099
Jurs Fpsa 1
0.38545
Jurs Fpsa 2
0.55501
Jurs Fpsa 3
0.04081
Jurs Pnsa 1
278.794
Jurs Pnsa 2
-844.903
Jurs Pnsa 3
-95.2228
Jurs Ppsa 1
174.865
Jurs Ppsa 3
18.517
Jurs Wnsa 1
126.478
Jurs Wnsa 2
-383.298
Jurs Wnsa 3
-43.1987
Jurs Wpsa 1
79.3291
Jurs Wpsa 3
8.4004
Num Pi Bonds
0
Admet Psa 2 D
144.653
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.28
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.756
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.916
Admet Ext Ppb
-13.1262
Drug Likeness
0.316
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
2
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 Hacceptors
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.98708
Shadow Xyfrac
0.54108
Shadow Xzfrac
0.75529
Shadow Yzfrac
0.74107
Strain Energy
6.92
Es Count Ss Ch2
2
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
280.079
Molecular Sasa
434.63
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3515
Shadow Ylength
9.48067
Shadow Zlength
4.14263
Admet Bbb Level
4
Isomeric Smiles
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O
Molecular Savol
379.689
Molecule Weight
280.26
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.54874
Admet Solubility
0.599
Canonical Smiles
COC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O
Herb Alias Names
3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid79384-28-4
Minimized Energy
-2.03
Molecular Weight
280.080
Molecular Volume
207.17
Molecular Weight
280.26
Num Macro Chains
0
Molecular Formula
C10H16O9
Molecular Formula
C10H16O9
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
230.428
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.434
Admet Ext Hepatotoxic
-10.3509
Admet Unknown Alog P98
0
Molecular Surface Area
276.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
142.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
12.6473
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3144
Admet Ext Ppb Applicability#Mdpvalue
0.017415
Molecular Fractional Polar Surface Area
0.515
Admet Ext Hepatotoxic Applicability#Md
10.4818
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000143
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028192
Quantitative Estimate Of Drug Likeness（Qed）
0.316