ITCMDBv1
IngredientID 689

2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside

C20H30O13

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
689
Core Entity Id
3959
Source Entity Count
1
Preferred Name
2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C20H30O13
Molecular Weight
462.4450
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-0.9120
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
165.7600
Molecular Volume
368.7200
Alogp
-0.9120

Names

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

Name
2,4,6-Trimethoxyphenol-1-O-Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,6-Trimethoxyphenol-1-O-Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,6-Trimethoxyphenol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,6-trimethoxyphenol-1-o-beta-d-apiofuranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004250
Tcmid
32139
Sym Map
SMIT19523
Tcmbank
TCMBANKIN039681
Etcm Ingredient
2,4,6-Trimethoxyphenol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-15406C99F405

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.81954
Jx
1.62961
Jy
1.78534
Bic
0.73319
Cic
1.18045
Phi
8.19637
Sic
0.7639
Log D
-0.912
Sc 0
32
Sc 1
34
Sc 2
50
Type
Other ingredients
Alog P
-0.912
Chi 0
23.629
Chi 1
15.1218
Chi 2
13.9685
Pmi X
524.532
Energy
61.09
Sc 3 C
15
Sc 3 P
67
Zagreb
168
Chi 3 C
2.96803
Chi 3 P
12.443
Chi V 0
18.2042
Chi V 1
9.92535
Chi V 2
7.80833
Kappa 1
26.6021
Kappa 2
11.16
Kappa 3
5.81421
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.698
Chi 3 Ch
0
Dipole X
4.81124
Dipole Y
3.14595
Dipole Z
-3.8447
Iac Mean
1.49186
Is Chiral
0
Suppress
0
Chi V 3 C
1.35961
Chi V 3 P
5.43188
Es Sum D O
0
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
7
Hbd Count
4
Iac Total
92.4953
Jurs Rasa
0.55735
Jurs Rncg
0.08917
Jurs Rncs
3.59271
Jurs Rpcg
0.10509
Jurs Rpcs
0.60919
Jurs Rpsa
0.44264
Jurs Sasa
640.484
Jurs Tasa
356.976
Jurs Tpsa
283.509
Num Atoms
32
Num Bonds
34
Num Rings
3
Shadow Xy
115.181
Shadow Xz
63.6924
Shadow Yz
53.9313
Shadow Nu
2.63754
V Adj Equ
360.824
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8600.mol2
Reference
797
Chi V 3 Ch
0
Dipole Mag
6.91568
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
51.059
Es Sum Ss O
37.827
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.3646
Kappa 2 Am
10.3405
Kappa 3 Am
5.30176
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.062
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.947
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
5.661
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-32.3215
Jurs Dpsa 3
127.737
Jurs Fnsa 1
0.52523
Jurs Fnsa 2
-2.28215
Jurs Fnsa 3
-0.16812
Jurs Fpsa 1
0.47476
Jurs Fpsa 2
0.86889
Jurs Fpsa 3
0.03132
Jurs Pnsa 1
336.403
Jurs Pnsa 2
-1461.68
Jurs Pnsa 3
-107.673
Jurs Ppsa 1
304.081
Jurs Ppsa 3
20.0635
Jurs Wnsa 1
215.461
Jurs Wnsa 2
-936.183
Jurs Wnsa 3
-68.9631
Jurs Wpsa 1
194.759
Jurs Wpsa 3
12.8504
Num Pi Bonds
0
Admet Psa 2 D
166.588
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
7
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.476
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.848
Es Sum Sss Nh
0
Es Sum Ssss C
-1.487
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
-0.912
Admet Ext Ppb
-11.0066
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
30
Num Ring Bonds
17
Organic Count
32
Rad Of Gyration
3.44079
Shadow Xyfrac
0.49523
Shadow Xzfrac
0.59784
Shadow Yzfrac
0.6116
Strain Energy
28.84
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
462.174
Molecular Sasa
647.168
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7629
Shadow Ylength
13.8745
Shadow Zlength
6.35551
Admet Bbb Level
4
Molecular Savol
560.382
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.90344
Admet Solubility
-1.801
Minimized Energy
32.25
Molecular Weight
478.170
Molecular Volume
368.72
Molecular Weight
462.445
Num Macro Chains
0
Molecular Formula
C20H30O13
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
32
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
236.374
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.401
Admet Ext Hepatotoxic
-3.69441
Admet Unknown Alog P98
0
Molecular Surface Area
467.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
165.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.365
Admet Ext Ppb Applicability#Md
11.8268
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.5434
Admet Ext Ppb Applicability#Mdpvalue
0.136759
Molecular Fractional Polar Surface Area
0.354
Admet Ext Hepatotoxic Applicability#Md
12.2015
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.216