ITCMDBv1
IngredientID 3213

3,4,3',5'-tetrahydroxystilbene-3-glucoside

C20H22O9

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Herb: 7Ingredient: 1Target: 4Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3213
Core Entity Id
6757
Source Entity Count
1
Preferred Name
3,4,3',5'-tetrahydroxystilbene-3-glucoside
Name En
Pubchem Id
11968990
Smiles Canonical
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C20H22O9
Molecular Weight
406.3870
Inchikey
UMGCIIXWEFTPOC-CUYWLFDKSA-N
Inchi
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Cas Id
29884-49-9
Ob Score
2.9850
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
313.1500
Alogp
0.9180

Names

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

Name
3,4,3',5'-Tetrahydroxystilbene-3-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4,3',5'-Tetrahydroxystilbene-3-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,3',5'-Tetrahydroxystilbene-3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,3',5'-Tetrahydroxystilbene-3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,3',5'-tetrahydroxystilbene-3-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,3',5'-tetrahydroxystilbene-3-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
掌叶大黄;唐古特大黄;与大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG YE DA HUANG;TANG GU TE DA HUANG;YU DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sorrel Rhubarb ;Tangut Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,3',5'-tetrahydroxystilbene-3-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
94356-26-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
94356-26-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
94356-26-0
Role
alias
Source
TCMBank
Preferred
No
Name
94356-26-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949074
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949074
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949074
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032949074
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL109802
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL109802
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL109802
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL109802
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2237
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2237
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-039-339-045
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-039-339-045
Role
alias
Source
TCMBank
Preferred
No
Name
Piceatannol 3'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piceatannol 3'-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Piceatannol 3'-O-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Piceatannol 3'-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Piceatannol 3-glycoside
Role
alias
Source
TCMBank
Preferred
No
Name
Piceatannol 3-glycoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC26972732
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC26972732
Role
alias
Source
TCMBank
Preferred
No
Name
b-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
b-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

掌叶大黄;唐古特大黄;与大黄ZHANG YE DA HUANG;TANG GU TE DA HUANG;YU DA HUANGSorrel Rhubarb ;Tangut Rhubarb(2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol94356-26-0AKOS032949074CHEMBL109802HY-N2237MolPort-039-339-045Piceatannol 3'-O-glucosidePiceatannol 3-glycosideZINC26972732b-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl

Cross References

Trusted external identifiers retained for this final record.

Cas
29884-49-9
Herb
HBIN007213
Npass
NPC65530
Tcmid
21142
Tcmsp
MOL013283
Sym Map
SMIT00929
Pub Chem
11968990
Tcmbank
TCMBANKIN023440TCMBANKIN057387
Etcm Ingredient
3,4,3',5'-Tetrahydroxystilbene-3-glucoside
Itcmdb Generated
ITX-INGREDIENT-5CED6D5CCD46ITX-INGREDIENT-BA27427A13B5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.7454
Jx
1.71718
Jy
1.81455
Bic
0.71369
Cic
1.11257
Phi
6.75113
Sic
0.77098
Log D
0.841
Sc 0
29
Sc 1
31
Sc 2
44
Type
Other ingredients
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)28-15-7-10(3-4-14(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
335.621
Cas Id
29884-49-9
Energy
66.99
Sc 3 C
11
Sc 3 P
56
Smiles
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)Oc1([H])c([H])c(\C([H])=C([H])/c2c([H])c(O[H])c([H])c(O[H])c2[H])c([H])c(O[C@@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])c1O[H]
Zagreb
150
Chi 3 C
2.29865
Chi 3 P
10.6116
Chi V 0
15.1596
Chi V 1
8.79522
Chi V 2
6.65836
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
6.03571
Mol Log P
0.1525000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.72
Chi 3 Ch
0
Dipole X
4.11797
Dipole Y
2.21752
Dipole Z
1.61963
Iac Mean
1.49447
In Ch Ikey
UMGCIIXWEFTPOC-CUYWLFDKSA-N
Is Chiral
0
Ob Score
2.9852.985052682.985053
Suppress
0
Tcm Name
掌叶大黄;唐古特大黄;与大黄
Chi V 3 C
0.87497
Chi V 3 P
4.46853
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
0.52885
Jurs Rncg
0.10961
Jurs Rncs
4.15749
Jurs Rpcg
0.17562
Jurs Rpcs
1.10288
Jurs Rpsa
0.47114
Jurs Sasa
555.347
Jurs Tasa
293.696
Jurs Tpsa
261.651
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
108.934
Shadow Xz
50.4614
Shadow Yz
36.814
Shadow Nu
3.23663
Tcm Name2
ZHANG YE DA HUANG;TANG GU TE DA HUANG;YU DA HUANG
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/8327.mol2
Reference
2660;2, 660, 2834, 4064
Chi V 3 Ch
0
Dipole Mag
4.94958
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
68.029
Es Sum Ss O
10.729
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
8.456
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.602
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
-370.821
Jurs Dpsa 3
114.333
Jurs Fnsa 1
0.83386
Jurs Fnsa 2
-2.99393
Jurs Fnsa 3
-0.18901
Jurs Fpsa 1
0.16613
Jurs Fpsa 2
0.18181
Jurs Fpsa 3
0.01687
Jurs Pnsa 1
463.084
Jurs Pnsa 2
-1662.67
Jurs Pnsa 3
-104.963
Jurs Ppsa 1
92.263
Jurs Ppsa 3
9.36962
Jurs Wnsa 1
257.172
Jurs Wnsa 2
-923.357
Jurs Wnsa 3
-58.291
Jurs Wpsa 1
51.238
Jurs Wpsa 3
5.20338
Num Pi Bonds
0
Tcm Name En
Sorrel Rhubarb ;Tangut Rhubarb
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
-0.601
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.299
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
-16.202
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
3.39882
Shadow Xyfrac
0.63873
Shadow Xzfrac
0.68482
Shadow Yzfrac
0.69866
Strain Energy
40.66
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
15.4431
Shadow Ylength
11.0434
Shadow Zlength
4.77135
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
522.83
Molecule Weight
406.42
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.87817
Admet Solubility
-2.397
Canonical Smiles
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
Piceatannol 3'-O-glucoside94356-26-0Piceatannol 3/'-O-glucoside(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolPiceatannol3'-O-glucosideb-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenylCHEMBL109802HY-N2237AKOS032949074
Minimized Energy
26.33
Molecular Weight
406.130
Molecular Volume
313.15
Molecular Weight
406.38406.383
Molecule Formula
C20H22O9
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
-2.618
Admet Ext Hepatotoxic
-8.46684
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)
0.018
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