Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18337
- Core Entity Id
- 23560
- Source Entity Count
- 1
- Preferred Name
- Ε-viniferin
- Name En
- Pubchem Id
- 5281728
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
- Molecular Formula
- C28H22O6
- Molecular Weight
- 454.4780
- Inchikey
- FQWLMRXWKZGLFI-BQYFGGCBSA-N
- Inchi
- InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(17-5-9-21(30)10-6-17)28(34-25)19-12-22(31)14-23(32)13-19/h1-15,27-33H/b4-1+/t27-,28?/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=C3[C@@H](C(OC3=CC(=C2)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6506
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2550
- Polar Surface Area
- 110.3800
- Molecular Volume
- 346.4200
- Alogp
- 5.6280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-epsilon-viniferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-epsilon-viniferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-ε-viniferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-ε-viniferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epsilon-viniferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
epsilon-Viniferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-viniferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ε-Viniferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
狭叶锦鸡儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU TAO II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
PU(2) TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHAN PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIA YE JIN JI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Grape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
European Grape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Nerrowleaf Peashrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-epsilon-Viniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-epsilon-viniferin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-|A-Viniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-.epsilon.-Viniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Trans-epsilon-viniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Trans-epsilon-viniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
0AF07924BM
Role
alias
Source
HERB_v2
Preferred
No
Name
0AF07924BM
Role
alias
Source
itcmdb_public
Preferred
No
Name
0K8Z2K6Y7O
Role
alias
Source
itcmdb_public
Preferred
No
Name
0K8Z2K6Y7O
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 5-((2S,3S)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-((1E)-2-(4-hydroxyphenyl)ethenyl)-3-benzofuranyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 5-((2S,3S)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-((1E)-2-(4-hydroxyphenyl)ethenyl)-3-benzofuranyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
129170-22-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
129170-22-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
62218-08-0
Role
alias
Source
HERB_v2
Preferred
No
Name
62218-08-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Viniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYZ4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYZ4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10556
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:76137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:76137
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1224875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1224875
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-E-Viniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-E-Viniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0AF07924BM
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0AF07924BM
Role
alias
Source
HERB_v2
Preferred
No
Name
epsilon-viniferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
epsilon-viniferine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-epsilon-viniferin(?)-ε-viniferinEpsilon-viniferinα-viniferin山葡萄狭叶锦鸡儿葡萄PU TAO IIPU(2) TAOSHAN PU TAOXIA YE JIN JI ERAmur GrapeEuropean GrapeNerrowleaf Peashrub(+)-|A-Viniferin(-)-.epsilon.-Viniferin(-)-Trans-epsilon-viniferin0AF07924BM0K8Z2K6Y7O1,3-Benzenediol, 5-((2S,3S)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-((1E)-2-(4-hydroxyphenyl)ethenyl)-3-benzofuranyl)-129170-22-55-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol62218-08-0A-ViniferinAC1NQYZ4CHEBI:10556CHEBI:76137CHEMBL1224875Trans-E-ViniferinUNII-0AF07924BMepsilon-viniferine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025467HBIN025468HBIN049231HBIN049233
Npass
NPC11727NPC15109NPC291103
Tcmid
22489224902249132202
Tcm Id
11776117771177811779
Pub Chem
528172853152335315235
Tcmbank
TCMBANKIN007220TCMBANKIN009824TCMBANKIN027293TCMBANKIN033236TCMBANKIN037957TCMBANKIN043005TCMBANKIN049462
Etcm Ingredient
(+)-ε-ViniferinEpsilon-viniferinα-viniferinε-Viniferin
Itcmdb Generated
ITX-INGREDIENT-389D0A814853ITX-INGREDIENT-3C053F4AAA76ITX-INGREDIENT-41DF4C1B62EFITX-INGREDIENT-463E7482E1A9ITX-INGREDIENT-A0FC86570C52ITX-INGREDIENT-BE723F7C4BBCITX-INGREDIENT-CBABC01D6C4CITX-INGREDIENT-EBFD8EC39C9F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.15852
Jx
1.63098
Jy
1.67609
Bic
0.55682
Cic
1.92893
Phi
5.8491
Sic
0.62084
Log D
5.003
Sc 0
34
Sc 1
38
Sc 2
55
Alog P
5.628
Chi 0
23.8193
Chi 1
16.3682
Chi 2
15.5517
In Ch I
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(17-5-9-21(30)10-6-17)28(34-25)19-12-22(31)14-23(32)13-19/h1-15,27-33H/b4-1+/t27-,28?/m0/s1InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
Mol Wt
454.4780000000001
Pmi X
399.942
Energy
112.61
Sc 3 C
13
Sc 3 P
73
Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)OC1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O)Oc1([H])c(O[H])c([H])c(\C([H])=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])c([C@@]([H])(c3c([H])c(O[H])c([H])c(O[H])c3[H])[C@]([H])(c4c([H])c([H])c(O[H])c([H])c4[H])O5)c15
Zagreb
186
Chi 3 C
2.67247
Chi 3 P
12.5191
Chi V 0
17.9593
Chi V 1
10.6974
Chi V 2
8.26207
Kappa 1
25.6413
Kappa 2
11.1709
Kappa 3
5.95684
Mol Log P
5.650600000000008
Sc 3 Ch
0
Alog P Mr
128.605
Chi 3 Ch
0
Dipole X
1.19035
Dipole Y
2.53207
Dipole Z
0.02167
Iac Mean
1.37479
In Ch Ikey
FQWLMRXWKZGLFI-BQYFGGCBSA-NFQWLMRXWKZGLFI-YVYUXZJTSA-NVUOZYSCDIDNFCC-UOBTUEQCSA-N
Is Chiral
0
Tcm Name
山葡萄狭叶锦鸡儿葡萄
Chi V 3 C
1.02715
Chi V 3 P
5.88054
Es Sum D O
0
Es Sum T N
0
E Adj Equ
561.087
E Adj Mag
745.95
Hba Count
1
Hbd Count
5
Iac Total
76.9887
Jurs Rasa
0.61381
Jurs Rncg
0.13062
Jurs Rncs
6.91381
Jurs Rpcg
0.16917
Jurs Rpcs
1.47093
Jurs Rpsa
0.38618
Jurs Sasa
661.442
Jurs Tasa
406.006
Jurs Tpsa
255.436
Num Atoms
34
Num Bonds
38
Num Rings
5
Shadow Xy
130.135
Shadow Xz
63.6006
Shadow Yz
36.3563
Shadow Nu
4.7407
Tcm Name2
PU TAO IIPU(2) TAOSHAN PU TAOXIA YE JIN JI ER
V Adj Equ
404.411
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/8885.mol2/TCM_database/2007_3d_all/22504.mol2/TCM_database/2007_3d_all/22505.mol2/TCM_database/2007_3d_all/22506.mol2/TCM_database/2007_3d_all/22507.mol2
Reference
2233, 22342234, 2557, 5432658658, 1521, 2233, 2234, 3950, 4306
Chi V 3 Ch
0
Dipole Mag
2.79799
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
50.013
Es Sum Ss O
6.297
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.186
Kappa 2 Am
8.96372
Kappa 3 Am
4.5813
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
20.987
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.438
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.71
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
-525.704
Jurs Dpsa 3
107.394
Jurs Fnsa 1
0.89739
Jurs Fnsa 2
-2.47939
Jurs Fnsa 3
-0.15535
Jurs Fpsa 1
0.1026
Jurs Fpsa 2
0.06077
Jurs Fpsa 3
0.00701
Jurs Pnsa 1
593.573
Jurs Pnsa 2
-1639.97
Jurs Pnsa 3
-102.752
Jurs Ppsa 1
67.8689
Jurs Ppsa 3
4.64247
Jurs Wnsa 1
392.614
Jurs Wnsa 2
-1084.75
Jurs Wnsa 3
-67.9643
Jurs Wpsa 1
44.8913
Jurs Wpsa 3
3.07072
Num Pi Bonds
0
Tcm Name En
Amur GrapeEuropean GrapeNerrowleaf Peashrub
Admet Psa 2 D
113.007
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.948
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
5.628
Admet Ext Ppb
-1.211
Drug Likeness
0.255
Es Count Aa Ch
13
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
28
Organic Count
34
Rad Of Gyration
3.92648
Shadow Xyfrac
0.56856
Shadow Xzfrac
0.77729
Shadow Yzfrac
0.75302
Strain Energy
74.85
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
454.142
Molecular Sasa
667.54
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6951
Shadow Ylength
11.6213
Shadow Zlength
4.15446
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3[C@@H](C(OC3=CC(=C2)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)OC1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)OC1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
Molecular Savol
595.538
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.29233
Admet Solubility
-5.668
Canonical Smiles
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)OC1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
Herb Alias Names
(+)-epsilon-ViniferinTrans-E-Viniferintrans-epsilon-Viniferin129170-22-5UNII-0AF07924BM(+)-|A-Viniferin0AF07924BMCHEBI:761371,3-Benzenediol, 5-((2S,3S)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-((1E)-2-(4-hydroxyphenyl)ethenyl)-3-benzofuranyl)-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Minimized Energy
37.76
Molecular Weight
454.140678.190
Molecular Volume
346.42
Molecular Weight
454.471454.5 g/mol
Num Macro Chains
0
Molecular Formula
C28H22O6C42H30O9
Molecular Formula
C28H22O6
Molecular Formula
C28H22O6
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
34
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
4
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-6.414
Admet Ext Hepatotoxic
-5.33177
Admet Unknown Alog P98
0
Molecular Surface Area
423.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
11.656
Fda Maximum Daily Dose (Fdamdd)
0.9190.9480.9510.988
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5618
Admet Ext Ppb Applicability#Mdpvalue
0.189696
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
10.5517
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000845
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023347
Quantitative Estimate Of Drug Likeness（Qed）
0.1090.255