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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14728
- Core Entity Id
- 19534
- Source Entity Count
- 1
- Preferred Name
- Syringin
- Name En
- Pubchem Id
- 10130521
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
- Molecular Formula
- C11H14O4
- Molecular Weight
- 210.2290
- Inchikey
- LZFOPEXOUVTGJS-ARJAWSKDSA-N
- Inchi
- InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3-
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C\CO
- Cas Id
- 118-34-3
- Ob Score
- 14.6369
- Mol Logp
- -1.1120
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4030
- Polar Surface Area
- 138.0700
- Molecular Volume
- 293.2600
- Alogp
- -0.5120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-[(Z)-3-Hydroxyprop-1-Enyl]-2,6-Dimethoxyphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-Syringin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ligustrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Syrigin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Syringin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-[(Z)-3-Hydroxyprop-1-Enyl]-2,6-Dimethoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-Syringin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-syringin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-syringin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligustrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ligustrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligustrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Syrigin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Syringin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Syringin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Syringin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Syringin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Syringin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ligustrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
118-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
118-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
C17H24O9
Role
alias
Source
TCMBank
Preferred
No
Name
C17H24O9
Role
alias
Source
SymMap_v2
Preferred
No
Name
Eleutheroside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eleutheroside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, D
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-172368
Role
alias
Source
TCMBank
Preferred
No
Name
LS-172368
Role
alias
Source
SymMap_v2
Preferred
No
Name
LZFOPEXOUVTGJS-ARJAWSKDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LZFOPEXOUVTGJS-ARJAWSKDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligustrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligustrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustrin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Ligustrin (VAN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lilacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lilacin
Role
alias
Source
HERB_v2
Preferred
No
Name
MAGNOLENIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
MAGNOLENIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxyconiferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxyconiferine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 287441
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 287441
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sinapyl alcohol, isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapyl alcohol, isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Syrigin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syrigin
Role
alias
Source
HERB_v2
Preferred
No
Name
Syrigin
Role
alias
Source
TCMBank
Preferred
No
Name
Syringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Syringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syringin
Role
alias
Source
HERB_v2
Preferred
No
Name
Syringin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syringoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syringoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
cis-sinapyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-sinapyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-syringin
Role
alias
Source
TCMBank
Preferred
No
Name
ligustrin
Role
alias
Source
TCMBank
Preferred
No
Name
syringenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(Z)-3-Hydroxyprop-1-Enyl]-2,6-DimethoxyphenolCis-SyringinLigustrinSyrigin党参DANG SHENPilose Asiabell118-34-34-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenolC17H24O9Eleutheroside BGlucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, DLS-172368LZFOPEXOUVTGJS-ARJAWSKDSA-NLigustrin (VAN)LilacinMAGNOLENIN AMethoxyconiferineNSC 287441Sinapyl alcohol, isomerSyringeninSyringosidebeta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenylcis-sinapyl alcoholsyringenone
Cross References
Trusted external identifiers retained for this final record.
Cas
118-34-3
Hit
C0423
Herb
HBIN010937HBIN020936HBIN033205HBIN045252HBIN045284HBIN045298
Npass
NPC49074NPC93201
Tcmid
205442055336646
Tcmsp
MOL000347MOL000348MOL005154
Sym Map
SMIT01634SMIT02967SMIT02968SMIT06954SMIT23012
Tcm Id
11650116511503615037171241712518831188322072323989684
Pub Chem
1013052153168609799599
Tcmbank
TCMBANKIN036150TCMBANKIN037015TCMBANKIN061792
Etcm Ingredient
4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenolSyringinligustrin
Itcmdb Generated
ITX-INGREDIENT-0CD6877C9EAEITX-INGREDIENT-373BBD67D80DITX-INGREDIENT-3E75BAEA01BAITX-INGREDIENT-8F8A9F3D26AEITX-INGREDIENT-B8341ECF0458ITX-INGREDIENT-EC82545374EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64237
Jx
2.20162
Jy
2.37741
Bic
0.7352
Cic
1.05806
Phi
7.64776
Sic
0.7749
Log D
-0.512
Sc 0
26
Sc 1
27
Sc 2
37
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-0.512
Chi 0
19.2672
Chi 1
12.4595
Chi 2
10.4573
In Ch I
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3-InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3-/t12-,13-,14+,15-,17+/m1/s1
Mol Wt
210.229372.3700000000001
Pmi X
190.296
Cas Id
118-34-3
Energy
24.34
Sc 3 C
9
Sc 3 P
50
Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
Zagreb
128
37 Flag
37
Chi 3 C
1.58422
Chi 3 P
9.34846
Chi V 0
14.4794
Chi V 1
7.96956
Chi V 2
5.65461
C Count
17
Kappa 1
22.2908
Kappa 2
10.5186
Kappa 3
5.2992
Mol Log P
-1.1121.4149
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
90.244
Chi 3 Ch
0
Dipole X
-0.21993
Dipole Y
3.01953
Dipole Z
-0.1988
Iac Mean
1.48275
In Ch Ikey
LZFOPEXOUVTGJS-ARJAWSKDSA-NQJVXKWHHAMZTBY-CZZVJJMOSA-NQJVXKWHHAMZTBY-GCPOEHJPSA-N
Is Chiral
0
Ob Score
14.6369301418.22818.2280411449.14749.14733849.14733802
Suppress
0
Tcm Name
党参
Chi V 3 C
0.67508
Chi V 3 P
3.98109
Es Sum D O
0
Es Sum T N
0
E Adj Equ
345.371
E Adj Mag
459.5
Hba Count
4
Hbd Count
5
Iac Total
74.1375
Jurs Rasa
0.56549
Jurs Rncg
0.11352
Jurs Rncs
3.55194
Jurs Rpcg
0.15555
Jurs Rpcs
0.97685
Jurs Rpsa
0.4345
Jurs Sasa
557.798
Jurs Tasa
315.433
Jurs Tpsa
242.365
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
101.03
Shadow Xz
57.3588
Shadow Yz
37.2484
Shadow Nu
3.31829
Tcm Name2
DANG SHEN
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/20569.mol2
Reference
2, 6, 450,523, 527, 660, 1227, 4073, 4155, 4177, 4237, 4348, 4415, 4787, 5508
Chi V 3 Ch
0
Dipole Mag
3.03405
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
47.977
Es Sum Ss O
21.555
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9064
Kappa 2 Am
9.51106
Kappa 3 Am
4.67087
Num Hdonors
25
Num Chains
8
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
3.238
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.312
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.189
Es Sum Dss C
0
Es Sum S Ch3
2.822
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.1946
Jurs Dpsa 3
112.729
Jurs Fnsa 1
0.56829
Jurs Fnsa 2
-1.97001
Jurs Fnsa 3
-0.17164
Jurs Fpsa 1
0.4317
Jurs Fpsa 2
0.53377
Jurs Fpsa 3
0.03045
Jurs Pnsa 1
316.996
Jurs Pnsa 2
-1098.87
Jurs Pnsa 3
-95.7389
Jurs Ppsa 1
240.802
Jurs Ppsa 3
16.9899
Jurs Wnsa 1
176.82
Jurs Wnsa 2
-612.945
Jurs Wnsa 3
-53.4029
Jurs Wpsa 1
134.319
Jurs Wpsa 3
9.47695
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell
Admet Psa 2 D
139.797
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.697
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.066
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.512
Admet Ext Ppb
-16.2412
Drug Likeness
0.4030.789
Es Count Aa Ch
2
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
49
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.39592
Shadow Xyfrac
0.59238
Shadow Xzfrac
0.67375
Shadow Yzfrac
0.72473
Strain Energy
25.42
Es Count Ss Ch2
2
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
372.142
Molecular Sasa
571.421
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8076
Shadow Ylength
10.147
Shadow Zlength
5.06513
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C\COCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/COCOC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C\CO
Molecular Savol
498.546
Molecule Weight
210.25372.41
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.77025
Admet Solubility
-0.88
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CCOCOC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
Herb Alias Names
cis-sinapyl alcoholSinapyl alcohol, isomerLZFOPEXOUVTGJS-ARJAWSKDSA-N
Minimized Energy
-1.08
Molecular Weight
210.090372.140
Molecular Volume
293.26
Molecular Weight
372.367372.37372.4 g/mol
Molecule Formula
C17H24O9
Num Macro Chains
0
Molecular Formula
C11H14O4C17H24O9
Molecular Formula
C17H24O9
Molecular Formula
C11H14O4C17H24O9
Num Rotatable Bonds
47
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
218.282
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.848
Admet Ext Hepatotoxic
-7.0903
Admet Unknown Alog P98
0
Molecular Surface Area
379.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
138.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.381
Admet Ext Ppb Applicability#Md
13.9675
Fda Maximum Daily Dose (Fdamdd)
0.0090.0250.072
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.372
Admet Ext Ppb Applicability#Mdpvalue
0.000121
Molecular Fractional Polar Surface Area
0.363
Admet Ext Hepatotoxic Applicability#Md
12.5591
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.4030.789