ITCMDBv1
IngredientID 29878

Piceatannol-4,-o-beta-d-glucopyranoside

C20H22O9

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29878
Core Entity Id
36393
Source Entity Count
1
Preferred Name
Piceatannol-4,-o-beta-d-glucopyranoside
Name En
Pubchem Id
6481477
Smiles Canonical
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C20H22O9
Molecular Weight
406.3870
Inchikey
OLCVEOSSVCAFGR-CUYWLFDKSA-N
Inchi
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.1525
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.3430
Polar Surface Area
160.0700
Molecular Volume
309.3800
Alogp
0.9180

Names

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

Name
Piceatannol 4'-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piceatannol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piceatannol-4′-o-beta-d-glucopyrano side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-Resveratroloside
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Resveratroloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
116181-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
116181-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001245
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001245
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736249
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736249
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480100
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL480100
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301289066
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301289066
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169538-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169538-01
Role
alias
Source
HERB_v2
Preferred
No
Name
Piceatannol 4'-O-?-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Piceatannol 4'-O-?-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20280153
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20280153
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
piceatannol glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
虎扙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Piceatannol 4'-O--beta-D-glucopyranosidePiceatannol 4'-o-beta-d-glucopyranosidePiceatannol-4′-o-beta-d-glucopyrano side(E)-Resveratroloside116181-54-5ACon1_001245AKOS040736249CHEMBL480100DTXSID301289066NCGC00169538-01Piceatannol 4'-O-?-D-glucopyranosideSCHEMBL20280153beta-D-Glucopyranoside, 4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenylpiceatannol glucoside虎扙Polygonum cuspidatum4.利水渗湿药(27-27);2.清热药(64-64)dampness-resolving medicinal;heat-clearing medicinal3.利水退黄药(5-5);2.清热燥湿药(10-10)water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039821HBIN039822HBIN039823
Npass
NPC59324
Tcmid
172674003842638
Pub Chem
6481477
Tcmbank
TCMBANKIN057629
Etcm Ingredient
Piceatannol 4'-O--beta-D-glucopyranosidepiceatannol glucoside
Itcmdb Generated
ITX-INGREDIENT-A8C8426D91E3ITX-INGREDIENT-3FF6CF431F31ITX-INGREDIENT-E21DAB30D16E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.7454
Jx
1.65891
Jy
1.75272
Bic
0.71369
Cic
1.11257
Phi
6.75113
Sic
0.77098
Log D
0.842
Sc 0
29
Sc 1
31
Sc 2
44
Alog P
0.918
Chi 0
21.129
Chi 1
13.7781
Chi 2
12.7544
In Ch I
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Mol Wt
406.3870000000001
Pmi X
156.58
Energy
35.35
Sc 3 C
11
Sc 3 P
56
Smiles
c1(O[H])c([H])c(\C([H])=C([H])\c2c([H])c([H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]3([H])O[H])c(O[H])c2[H])c([H])c(O[H])c1[H]
Zagreb
150
37 Flag
37
Chi 3 C
2.29865
Chi 3 P
10.5961
Chi V 0
15.1596
Chi V 1
8.79522
Chi V 2
6.65836
C Count
20
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
6.03571
Mol Log P
0.1525000000000004
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
100.72
Chi 3 Ch
0
Dipole X
-5.15162
Dipole Y
-6.81077
Dipole Z
0.70841
Iac Mean
1.49447
In Ch Ikey
OLCVEOSSVCAFGR-CUYWLFDKSA-N
Is Chiral
0
Tcm Name
虎扙
Chi V 3 C
0.87497
Chi V 3 P
4.46766
Es Sum D O
0
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
2
Hbd Count
7
Iac Total
76.2183
Jurs Rasa
0.48088
Jurs Rncg
0.10961
Jurs Rncs
4.58028
Jurs Rpcg
0.17562
Jurs Rpcs
1.61189
Jurs Rpsa
0.51911
Jurs Sasa
614.254
Jurs Tasa
295.387
Jurs Tpsa
318.867
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
110.022
Shadow Xz
68.1249
Shadow Yz
30.1341
Shadow Nu
4.27369
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/虎扙/structure/piceatannol glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
8.56898
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
67.967
Es Sum Ss O
10.646
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.527
Kappa 2 Am
9.09476
Kappa 3 Am
5.05769
Num Hdonors
7
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.486
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.631
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.247
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
-390.6
Jurs Dpsa 3
135.143
Jurs Fnsa 1
0.81794
Jurs Fnsa 2
-2.93679
Jurs Fnsa 3
-0.20141
Jurs Fpsa 1
0.18205
Jurs Fpsa 2
0.19923
Jurs Fpsa 3
0.0186
Jurs Pnsa 1
502.427
Jurs Pnsa 2
-1803.93
Jurs Pnsa 3
-123.716
Jurs Ppsa 1
111.827
Jurs Ppsa 3
11.427
Jurs Wnsa 1
308.617
Jurs Wnsa 2
-1108.07
Jurs Wnsa 3
-75.9928
Jurs Wpsa 1
68.6899
Jurs Wpsa 3
7.0191
Num Pi Bonds
0
Tcm Name En
Polygonum cuspidatum
Level1 Name
4.利水渗湿药(27-27);2.清热药(64-64)
Level2 Name
3.利水退黄药(5-5);2.清热燥湿药(10-10)
Admet Psa 2 D
163.568
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.593
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.222
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
7
Admet Alog P98
0.918
Admet Ext Ppb
-16.2012
Drug Likeness
0.343
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
5.35161
Shadow Xyfrac
0.58468
Shadow Xzfrac
0.70343
Shadow Yzfrac
0.68439
Strain Energy
33.22
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
406.126
Molecular Sasa
592.158
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3443
Shadow Ylength
9.24932
Shadow Zlength
4.76036
Level1 Name En
dampness-resolving medicinal;heat-clearing medicinal
Level2 Name En
water-draining and anti-icteric medicinal;heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
522.83
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.17959
Admet Solubility
-2.346
Canonical Smiles
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
2.13
Molecular Weight
406.130
Molecular Volume
309.38
Molecular Weight
406.383
Num Macro Chains
0
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
277.224
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.639
Admet Ext Hepatotoxic
-7.9576
Admet Unknown Alog P98
0
Molecular Surface Area
384.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
160.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.468
Admet Ext Ppb Applicability#Md
12.4875
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9743
Admet Ext Ppb Applicability#Mdpvalue
0.027718
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
10.4214
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000324
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033046
Quantitative Estimate Of Drug Likeness（Qed）
0.343