Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 9Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3588
- Core Entity Id
- 7174
- Source Entity Count
- 1
- Preferred Name
- 3_5-dimethoxystilbene
- Name En
- Pubchem Id
- 5316874
- Smiles Canonical
- COC1=CC(=CC(=C1)C=CC2=CC=CC=C2)OC
- Molecular Formula
- C16H16O2
- Molecular Weight
- 240.3020
- Inchikey
- BIYGTLDPTJMNET-CMDGGOBGSA-N
- Inchi
- InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
- Isomeric Smiles
- COC1=CC(=CC(=C1)/C=C/C2=CC=CC=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.8742
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7550
- Polar Surface Area
- 18.4600
- Molecular Volume
- 198.5900
- Alogp
- 3.7830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethoxystilbene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dimethoxystilbene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dimethoxystilbene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethoxystilbene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethoxystilbene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dimethoxystilbene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海松子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI SONG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Pine Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1,3-dimethoxy-5-styrylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1,3-dimethoxy-5-styrylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1,3-dimethoxy-5-styrylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-1,3-dimethoxy-5-styrylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(3,5-Dimethoxyphenyl)-2-phenylethene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(3,5-Dimethoxyphenyl)-2-phenylethene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(e)-3,5-dimethoxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e)-3,5-dimethoxystilbene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(e)-3,5-dimethoxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
(e)-3,5-dimethoxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethoxy-5-styrylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethoxy-5-styrylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,3-Dimethoxy-5-styrylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dimethoxy-5-styrylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
21956-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
21956-56-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
21956-56-9
Role
alias
Source
TCMBank
Preferred
No
Name
21956-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethoxystilbene
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,5-dimethoxy-trans-stilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dimethoxy-trans-stilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dimethoxy-trans-stilbene
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,5-dimethoxy-trans-stilbene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxystilbene, AldrichCPR
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxystilbene, AldrichCPR
Role
alias
Source
SymMap_v2
Preferred
No
Name
78916-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
78916-49-1
Role
alias
Source
TCMBank
Preferred
No
Name
78916-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
78916-49-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-24222
Role
alias
Source
TCMBank
Preferred
No
Name
AC-24222
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSUTY
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUTY
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q4890
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4890
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK401002
Role
alias
Source
TCMBank
Preferred
No
Name
AK401002
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000277656
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277656
Role
alias
Source
SymMap_v2
Preferred
No
Name
API0003857
Role
alias
Source
TCMBank
Preferred
No
Name
API0003857
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50394654
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50394654
Role
alias
Source
SymMap_v2
Preferred
No
Name
BIYGTLDPTJMNET-CMDGGOBGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BIYGTLDPTJMNET-CMDGGOBGSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-(2-phenylethenyl)-, (E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-(2-phenylethenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-[(1E)-2-phenylethenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-[(1E)-2-phenylethenyl]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene,1,3-dimethoxy-5-(2-phenylethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,1,3-dimethoxy-5-(2-phenylethenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-14400
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-14400
Role
alias
Source
TCMBank
Preferred
No
Name
CC-13606
Role
alias
Source
TCMBank
Preferred
No
Name
CC-13606
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL188181
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL188181
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-27375
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-27375
Role
alias
Source
TCMBank
Preferred
No
Name
D2592
Role
alias
Source
SymMap_v2
Preferred
No
Name
D2592
Role
alias
Source
TCMBank
Preferred
No
Name
DWA4D52V24
Role
alias
Source
TCMBank
Preferred
No
Name
DWA4D52V24
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3087I14
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3087I14
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6889
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-6889
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00210545
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00210545
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS002608528
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002608528
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-881-878
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-881-878
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-43313
Role
alias
Source
TCMBank
Preferred
No
Name
NSC43313
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinosylvin dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinosylvin dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinosylvin dimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pinosylvin dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL918726
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL918726
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL918727
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL918727
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR001527275
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001527275
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51055513
Role
alias
Source
TCMBank
Preferred
No
Name
ST51055513
Role
alias
Source
SymMap_v2
Preferred
No
Name
Stilbene, 3,5-dimethoxy-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Stilbene, 3,5-dimethoxy-, (E)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-031446
Role
alias
Source
TCMBank
Preferred
No
Name
TR-031446
Role
alias
Source
SymMap_v2
Preferred
No
Name
Trans-3,5-Dimethoxystilbene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Trans-3,5-Dimethoxystilbene
Role
alias
Source
TCMBank
Preferred
No
Name
Trans-3,5-Dimethoxystilbene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-3,5-Dimethoxystilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DWA4D52V24
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-DWA4D52V24
Role
alias
Source
SymMap_v2
Preferred
No
Name
VZ25823
Role
alias
Source
TCMBank
Preferred
No
Name
VZ25823
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1676026
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1676026
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-Pinosylvin dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Pinosylvin dimethyl ether
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-Pinosylvin dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Pinosylvin dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dimethoxystilbene海松子HAI SONG ZIKorean Pine Seed(E)-1,3-dimethoxy-5-styrylbenzene(E)-1-(3,5-Dimethoxyphenyl)-2-phenylethene(e)-3,5-dimethoxystilbene1,3-Dimethoxy-5-styrylbenzene1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene21956-56-93,5-dimethoxy-trans-stilbene3,5-dimethoxystilbene, AldrichCPR78916-49-1AC-24222AC1NSUTYAC1Q4890AK401002AKOS000277656API0003857BDBM50394654BIYGTLDPTJMNET-CMDGGOBGSA-NBenzene, 1,3-dimethoxy-5-(2-phenylethenyl)-, (E)-Benzene, 1,3-dimethoxy-5-[(1E)-2-phenylethenyl]-Benzene,1,3-dimethoxy-5-(2-phenylethenyl)-C-14400CC-13606CHEMBL188181CJ-27375D2592DWA4D52V24HMS3087I14I14-6889MFCD00210545MLS002608528MolPort-000-881-878NSC-43313NSC43313Pinosylvin dimethyl etherSCHEMBL918726SCHEMBL918727SMR001527275ST51055513Stilbene, 3,5-dimethoxy-, (E)-TR-031446Trans-3,5-DimethoxystilbeneUNII-DWA4D52V24VZ25823ZINC1676026trans-Pinosylvin dimethyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007656HBIN007657
Npass
NPC35543
Tcmid
6292
Sym Map
SMIT15150
Tcm Id
21408
Pub Chem
5316874
Tcmbank
TCMBANKIN031079TCMBANKIN034040TCMBANKIN051004
Etcm Ingredient
3,5-Dimethoxystilbene
Itcmdb Generated
ITX-INGREDIENT-4D6F45EE6C93ITX-INGREDIENT-EFB94EE88C6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97493
Jx
2.20491
Jy
2.27106
Bic
0.6329
Cic
1.19498
Phi
4.28692
Sic
0.71342
Log D
3.783
Sc 0
18
Sc 1
19
Sc 2
24
Type
Other ingredients
Alog P
3.783
Chi 0
12.7947
Chi 1
8.81319
Chi 2
7.20306
In Ch I
InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
Mol Wt
240.302
Pmi X
92.4401
Energy
26.96
Sc 3 C
4
Sc 3 P
29
Smiles
COC1=CC(=CC(=C1)C=CC2=CC=CC=C2)OCc1([H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H])c([H])c1OC([H])([H])[H]
Zagreb
86
Chi 3 C
0.81649
Chi 3 P
5.8626
Chi V 0
10.59
Chi V 1
5.77816
Chi V 2
3.89001
Kappa 1
14.41
Kappa 2
7.55555
Kappa 3
4.56599
Mol Log P
3.874200000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.439
Chi 3 Ch
0
Dipole X
4.44891
Dipole Y
-1.14833
Dipole Z
-0.00011
Iac Mean
1.26393
In Ch Ikey
BIYGTLDPTJMNET-CMDGGOBGSA-N
Is Chiral
0
Suppress
0
Tcm Name
海松子
Admet Bbb
0.733
Chi V 3 C
0.32853
Chi V 3 P
2.64157
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
42.9737
Jurs Rasa
0.8953
Jurs Rncg
0.29135
Jurs Rncs
6.74301
Jurs Rpcg
0.32401
Jurs Rpcs
2.19125
Jurs Rpsa
0.10469
Jurs Sasa
446.2
Jurs Tasa
399.484
Jurs Tpsa
46.7157
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
74.2197
Shadow Xz
38.4721
Shadow Yz
25.8705
Shadow Nu
4.0043
Tcm Name2
HAI SONG ZI
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/2494.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.59472
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
0
Es Sum Ss O
10.47
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5542
Kappa 2 Am
6.14653
Kappa 3 Am
3.54626
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
15.981
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.804
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.105
Es Sum Dss C
0
Es Sum S Ch3
3.304
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.962
Jurs Dpsa 3
35.2642
Jurs Fnsa 1
0.68821
Jurs Fnsa 2
-0.82481
Jurs Fnsa 3
-0.06481
Jurs Fpsa 1
0.31178
Jurs Fpsa 2
0.07483
Jurs Fpsa 3
0.01422
Jurs Pnsa 1
307.081
Jurs Pnsa 2
-368.028
Jurs Pnsa 3
-28.9163
Jurs Ppsa 1
139.119
Jurs Ppsa 3
6.34793
Jurs Wnsa 1
137.02
Jurs Wnsa 2
-164.214
Jurs Wnsa 3
-12.9025
Jurs Wpsa 1
62.075
Jurs Wpsa 3
2.83244
Num Pi Bonds
0
Tcm Name En
Korean Pine Seed
Admet Psa 2 D
17.86
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
0
Es Count Ss O
2
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.783
Admet Ext Ppb
5.77142
Drug Likeness
0.755
Es Count Aa Ch
8
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
2
Es Count Dss C
0
Es Count S Ch3
2
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
2.95951
Shadow Xyfrac
0.57548
Shadow Xzfrac
0.83091
Shadow Yzfrac
0.80324
Strain Energy
29.66
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
240.115
Molecular Sasa
461.74
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6163
Shadow Ylength
9.47172
Shadow Zlength
3.4004
Admet Bbb Level
0
Isomeric Smiles
COC1=CC(=CC(=C1)/C=C/C2=CC=CC=C2)OC
Molecular Savol
406.93
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13552
Admet Solubility
-4.433
Canonical Smiles
COC1=CC(=CC(=C1)C=CC2=CC=CC=C2)OC
Herb Alias Names
3,5-Dimethoxystilbene21956-56-978916-49-1Trans-3,5-Dimethoxystilbene(e)-3,5-dimethoxystilbene(E)-1,3-dimethoxy-5-styrylbenzenePinosylvin dimethyl ether1,3-Dimethoxy-5-styrylbenzene3,5-dimethoxy-trans-stilbenetrans-Pinosylvin dimethyl ether
Minimized Energy
-2.7
Molecular Weight
240.120
Molecular Volume
198.59
Molecular Weight
0240.297240.3 g/mol
Molecule Formula
C16H16O2
Num Macro Chains
0
Molecular Formula
C16H16O2
Molecular Formula
C16H16O2
Molecular Formula
C16H16O2
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.929
Admet Ext Hepatotoxic
-3.88755
Admet Unknown Alog P98
0
Molecular Surface Area
266.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.062
Admet Ext Ppb Applicability#Md
8.99506
Fda Maximum Daily Dose (Fdamdd)
0.287
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1354
Admet Ext Ppb Applicability#Mdpvalue
0.996812
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
11.188
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003351
Quantitative Estimate Of Drug Likeness（Qed）
0.755