ITCMDBv1
IngredientID 26950

Myricetin-3-o-beta-d-(6'-o-galloyl)-glucopyranoside

C28H24O17

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26950
Core Entity Id
33149
Source Entity Count
1
Preferred Name
Myricetin-3-o-beta-d-(6'-o-galloyl)-glucopyranoside
Name En
Pubchem Id
5319986
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Molecular Formula
C28H24O17
Molecular Weight
632.4830
Inchikey
FOMYLMGOSTVYEE-VQWYRINMSA-N
Inchi
InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21-,23+,24-,28+/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Cas Id
Ob Score
3.0137
Mol Logp
0.1482
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
6
Drug Likeness
0.1000
Polar Surface Area
293.5800
Molecular Volume
442.8100
Alogp
0.7760

Names

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

Name
Myricetin-3-O-Beta-D-(6'-O-Galloyl)-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-beta-D-(6''-O-galloyl)-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Myricetin-3-o-beta-d-(6'-o-galloyl)-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myricetin-3-o-beta-d-(6'-o-galloyl)-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myricetin-3-o-beta-d-(6''-o-galloyl)-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
myricetin-3-o-β-d-(6''-o-galloyl)-glucopyrano-side
Role
alias
Source
TCMBank
Preferred
No
Name
费菜;风箱树叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI CAI;FENG XIANG SHU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aizoon Stonecrop;BeautifuI Sweetgum Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Myricetin-3-O-beta-D-(6''-O-galloyl)-glucopyranosidemyricetin-3-o-β-d-(6''-o-galloyl)-glucopyrano-side费菜;风箱树叶FEI CAI;FENG XIANG SHU YEAizoon Stonecrop;BeautifuI Sweetgum Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036111HBIN036112
Npass
NPC283201
Tcmid
1517125452
Tcmsp
MOL006084
Sym Map
SMIT07760
Pub Chem
5319986
Tcmbank
TCMBANKIN003131TCMBANKIN056711
Etcm Ingredient
Myricetin-3-O-beta-D-(6''-O-galloyl)-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-A14A289DFB30ITX-INGREDIENT-99240F65C1DE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.92231
Jx
1.38802
Jy
1.48989
Bic
0.66135
Cic
1.56953
Phi
9.03588
Sic
0.7142
Log D
0.634
Sc 0
45
Sc 1
49
Sc 2
74
Type
Other ingredients
Alog P
0.776
Chi 0
32.9025
Chi 1
21.1705
Chi 2
20.5277
In Ch I
InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21-,23+,24-,28+/m1/s1
Mol Wt
632.4830000000006
Pmi X
891.487
Energy
58.93
Sc 3 C
21
Sc 3 P
101
Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Zagreb
246
Chi 3 C
4.07419
Chi 3 P
18.1057
Chi V 0
22.4268
Chi V 1
12.7397
Chi V 2
9.88469
Kappa 1
36.2849
Kappa 2
14.8568
Kappa 3
7.60866
Mol Log P
0.1482000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
143.959
Chi 3 Ch
0
Dipole X
-2.52476
Dipole Y
-1.87926
Dipole Z
0.8217
Iac Mean
1.55588
In Ch Ikey
FOMYLMGOSTVYEE-VQWYRINMSA-N
Is Chiral
0
Ob Score
3.0137206923.014
Suppress
0
Tcm Name
费菜;风箱树叶
Chi V 3 C
1.40191
Chi V 3 P
6.83611
Es Sum D O
26.045
Es Sum T N
0
E Adj Equ
801.754
E Adj Mag
1067
Hba Count
6
Hbd Count
11
Iac Total
107.356
Jurs Rasa
0.33863
Jurs Rncg
0.06561
Jurs Rncs
2.60112
Jurs Rpcg
0.11074
Jurs Rpcs
1.04315
Jurs Rpsa
0.66136
Jurs Sasa
755.32
Jurs Tasa
255.776
Jurs Tpsa
499.544
Num Atoms
45
Num Bonds
49
Num Rings
5
Shadow Xy
164.552
Shadow Xz
65.6377
Shadow Yz
49.2898
Shadow Nu
4.58087
Tcm Name2
FEI CAI;FENG XIANG SHU YE
V Adj Equ
566.068
V Adj Mag
648.242
Mol2 Path
/TCM_database/2003_3d_all/6107.mol2
Reference
1485, 1486
Chi V 3 Ch
0
Dipole Mag
3.25287
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
110.412
Es Sum Ss O
21.75
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
32.5309
Kappa 2 Am
12.4994
Kappa 3 Am
6.18788
Num Hdonors
11
Num Chains
16
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.015
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-8.145
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.75
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
-420.082
Jurs Dpsa 3
193.231
Jurs Fnsa 1
0.77808
Jurs Fnsa 2
-4.59509
Jurs Fnsa 3
-0.2287
Jurs Fpsa 1
0.22191
Jurs Fpsa 2
0.58702
Jurs Fpsa 3
0.02713
Jurs Pnsa 1
587.701
Jurs Pnsa 2
-3470.76
Jurs Pnsa 3
-172.736
Jurs Ppsa 1
167.619
Jurs Ppsa 3
20.4947
Jurs Wnsa 1
443.903
Jurs Wnsa 2
-2621.54
Jurs Wnsa 3
-130.471
Jurs Wpsa 1
126.606
Jurs Wpsa 3
15.4801
Num Pi Bonds
0
Tcm Name En
Aizoon Stonecrop;BeautifuI Sweetgum Leaf
Admet Psa 2 D
299.292
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
11
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.829
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.668
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
17
Num H Donors
11
Admet Alog P98
0.776
Admet Ext Ppb
-14.562
Drug Likeness
0.1
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
17
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
29
Organic Count
45
Rad Of Gyration
4.67784
Shadow Xyfrac
0.54627
Shadow Xzfrac
0.73783
Shadow Yzfrac
0.74956
Strain Energy
58.36
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
632.101
Molecular Sasa
784.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.1869
Shadow Ylength
14.9219
Shadow Zlength
4.40678
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Molecular Savol
699.624
Molecule Weight
632.52
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
17
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.71237
Admet Solubility
-9.105
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
Minimized Energy
0.57
Molecular Weight
632.100
Molecular Volume
442.81
Molecular Weight
632.48
Num Macro Chains
0
Molecular Formula
C28H24O17
Molecular Formula
C28H24O17
Molecular Formula
C28H24O17
Num Rotatable Bonds
6
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
45
Num Explicit Bonds
49
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
7
Molecular Polar Sasa
484.97
Num Bridge Head Atoms
0
Num Chain Assemblies
15
Num Meso Stereo Atoms
0
Molecular Solubility
-1.528
Admet Ext Hepatotoxic
-2.55459
Admet Unknown Alog P98
0
Molecular Surface Area
556.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
11
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
17
Molecular Polar Surface Area
293.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.618
Admet Ext Ppb Applicability#Md
15.1241
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.8031
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.527
Admet Ext Hepatotoxic Applicability#Md
10.6832
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016157
Quantitative Estimate Of Drug Likeness（Qed）
0.100