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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31119
- Core Entity Id
- 37774
- Source Entity Count
- 1
- Preferred Name
- P-vinylanisole
- Name En
- Pubchem Id
- 12507
- Smiles Canonical
- COC1=CC=C(C=C1)C=C
- Molecular Formula
- C9H10O
- Molecular Weight
- 134.1780
- Inchikey
- UAJRSHJHFRVGMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C=C
- Cas Id
- 637-69-4
- Ob Score
- 23.0930
- Mol Logp
- 2.3382
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6030
- Polar Surface Area
- 9.2300
- Molecular Volume
- 115.2400
- Alogp
- 2.3650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Vinylanisole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-vinylanisole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-vinylanisole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methoxy-4-vinylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methoxy-4-vinylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ethenyl-4-methoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ethenyl-4-methoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxystyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxystyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-VINYLANISOLE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-VINYLANISOLE
Role
alias
Source
itcmdb_public
Preferred
No
Name
637-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
637-69-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisole, p-vinyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisole, p-vinyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-ethenyl-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-ethenyl-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008619
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008619
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxystyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxystyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-Methoxystyrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
山奈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN NAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga ResurrectionI iIy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
174166-EP2269995A1
Role
alias
Source
TCMBank
Preferred
No
Name
174166-EP2284165A1
Role
alias
Source
TCMBank
Preferred
No
Name
2ISH8T4A6E
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxystyrene, stab. with 0.1% 4-tert-butylcatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Vinylanisole, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
4-toluenesulfonic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-vinylanisol
Role
alias
Source
TCMBank
Preferred
No
Name
637M694
Role
alias
Source
TCMBank
Preferred
No
Name
A8772
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1ZQO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q49KT
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1B6YI
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-05526
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-29379
Role
alias
Source
TCMBank
Preferred
No
Name
AK-46470
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009156585
Role
alias
Source
TCMBank
Preferred
No
Name
AN-47016
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-42653
Role
alias
Source
TCMBank
Preferred
No
Name
Anisole, p-vinyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BB 0221046
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1-ethenyl-4-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4381
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-27322
Role
alias
Source
TCMBank
Preferred
No
Name
CL-0053
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J3296
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7073222
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-298-9
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0082960
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0618964
Role
alias
Source
TCMBank
Preferred
No
Name
I14-7409
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-72684
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000O6K
Role
alias
Source
TCMBank
Preferred
No
Name
LS-188188
Role
alias
Source
TCMBank
Preferred
No
Name
M0130
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-784-277
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 408326
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-42171
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200516
Role
alias
Source
TCMBank
Preferred
No
Name
RP20142
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-021928
Role
alias
Source
TCMBank
Preferred
No
Name
SC-49808
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12113789
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL28436
Role
alias
Source
TCMBank
Preferred
No
Name
ST2403450
Role
alias
Source
TCMBank
Preferred
No
Name
ST51055644
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004484
Role
alias
Source
TCMBank
Preferred
No
Name
TR-021928
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0047314
Role
alias
Source
TCMBank
Preferred
No
Name
U255
Role
alias
Source
TCMBank
Preferred
No
Name
UAJRSHJHFRVGMG-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-2ISH8T4A6E
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1675020
Role
alias
Source
TCMBank
Preferred
No
Name
p-Vinylanisole
Role
alias
Source
TCMBank
Preferred
No
Name
p-methoxy-styrene
Role
alias
Source
TCMBank
Preferred
No
Name
para-methoxystyrene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methoxy-4-vinylbenzene1-ethenyl-4-methoxybenzene4-Methoxystyrene4-VINYLANISOLE637-69-4Anisole, p-vinyl-Benzene, 1-ethenyl-4-methoxy-MFCD00008619p-Methoxystyrene山奈SHAN NAIGaIanga ResurrectionI iIy174166-EP2269995A1174166-EP2284165A12ISH8T4A6E4-Methoxystyrene, stab. with 0.1% 4-tert-butylcatechol4-Vinylanisole, 97%4-toluenesulfonic acid methyl ester4-vinylanisol637M694A8772AC1L1ZQOAC1Q49KTACMC-1B6YIAI3-05526AJ-29379AK-46470AKOS009156585AN-47016ANW-42653Anisole, p-vinyl- (8CI)BB 0221046Benzene, 1-ethenyl-4-methoxy- (9CI)CCRIS 4381CJ-27322CL-0053CTK3J3296DTXSID7073222EINECS 211-298-9FT-0082960FT-0618964I14-7409InChI=1/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2HKB-72684KS-00000O6KLS-188188M0130MolPort-001-784-277NSC 408326NSC-42171Q-200516RP20142RTR-021928SC-49808SCHEMBL12113789SCHEMBL28436ST2403450ST51055644TL8004484TR-021928TRA0047314U255UAJRSHJHFRVGMG-UHFFFAOYSA-NUNII-2ISH8T4A6EZINC1675020p-methoxy-styrenepara-methoxystyrene
Cross References
Trusted external identifiers retained for this final record.
Cas
637-69-4
Herb
HBIN041333HBIN040338
Npass
NPC223673
Tcmid
14089
Tcmsp
MOL013339
Sym Map
SMIT14000SMIT16524
Pub Chem
12507
Tcmbank
TCMBANKIN051388TCMBANKIN061814
Etcm Ingredient
p-Methoxystyrene
Itcmdb Generated
ITX-INGREDIENT-1296EA64C116ITX-INGREDIENT-49E596B4AE68
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.83768
Jy
2.91415
Bic
0.66238
Cic
0.8
Phi
2.23654
Sic
0.75917
Log D
2.365
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
2.365
Chi 0
7.39734
Chi 1
4.8637
Chi 2
3.70324
In Ch I
InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3
Mol Wt
134.178
Pmi X
14.3663
Cas Id
637-69-4
Energy
13.18
Sc 3 C
2
Sc 3 P
14
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(C([H])=C([H])[H])c([H])c1[H]
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
3.12102
Chi V 0
6.0021
Chi V 1
3.13066
Chi V 2
1.97728
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
2.338200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.207
Chi 3 Ch
0
Dipole X
1.49797
Dipole Y
-0.62771
Dipole Z
-0.00011
Iac Mean
1.23449
In Ch Ikey
UAJRSHJHFRVGMG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.0929810923.093
Suppress
0
Tcm Name
山奈
Admet Bbb
0.436
Chi V 3 C
0.16426
Chi V 3 P
1.3515
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
1
Hbd Count
0
Iac Total
24.69
Jurs Rasa
0.92116
Jurs Rncg
0.49674
Jurs Rncs
11.6028
Jurs Rpcg
0.63855
Jurs Rpcs
4.31834
Jurs Rpsa
0.07883
Jurs Sasa
296.282
Jurs Tasa
272.925
Jurs Tpsa
23.3579
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.9607
Shadow Xz
29.3229
Shadow Yz
15.7839
Shadow Nu
3.12873
Tcm Name2
SHAN NAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5463.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.62417
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
4.979
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.0321
Kappa 2 Am
3.18047
Kappa 3 Am
1.69827
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.992
Es Sum Aas N
0
Es Sum D Ch2
3.645
Es Sum Dds N
0
Es Sum Ds Ch
1.804
Es Sum Dss C
0
Es Sum S Ch3
1.655
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.68
Jurs Dpsa 3
23.8052
Jurs Fnsa 1
0.76441
Jurs Fnsa 2
-0.53753
Jurs Fnsa 3
-0.06966
Jurs Fpsa 1
0.23558
Jurs Fpsa 2
0.02752
Jurs Fpsa 3
0.01068
Jurs Pnsa 1
226.481
Jurs Pnsa 2
-159.259
Jurs Pnsa 3
-20.6383
Jurs Ppsa 1
69.8011
Jurs Ppsa 3
3.16695
Jurs Wnsa 1
67.1025
Jurs Wnsa 2
-47.1856
Jurs Wnsa 3
-6.11476
Jurs Wpsa 1
20.6808
Jurs Wpsa 3
0.93831
Num Pi Bonds
0
Tcm Name En
GaIanga ResurrectionI iIy
Admet Psa 2 D
8.93
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
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.365
Admet Ext Ppb
0.495215
Drug Likeness
0.603
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.65213
Shadow Xyfrac
0.66726
Shadow Xzfrac
0.81069
Shadow Yzfrac
0.76702
Strain Energy
14.25
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
134.073
Molecular Sasa
320.684
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6379
Shadow Ylength
6.05223
Shadow Zlength
3.40007
Admet Bbb Level
1
Isomeric Smiles
COC1=CC=C(C=C1)C=C
Molecular Savol
282.338
Molecule Weight
134.19
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.95566
Admet Solubility
-2.709
Canonical Smiles
COC1=CC=C(C=C1)C=C
Herb Alias Names
4-Methoxystyrene637-69-41-Methoxy-4-vinylbenzene4-VINYLANISOLEp-Methoxystyrene1-ethenyl-4-methoxybenzeneBenzene, 1-ethenyl-4-methoxy-Anisole, p-vinyl-MFCD00008619
Minimized Energy
-1.07
Molecular Weight
134.070
Molecular Volume
115.24
Molecular Weight
134.175
Num Macro Chains
0
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Molecular Formula
C9H10O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.4
Admet Ext Hepatotoxic
-4.73833
Admet Unknown Alog P98
0
Molecular Surface Area
159.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.07
Admet Ext Ppb Applicability#Md
8.55382
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4492
Admet Ext Ppb Applicability#Mdpvalue
0.999633
Molecular Fractional Polar Surface Area
0.057
Admet Ext Hepatotoxic Applicability#Md
8.65105
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00929
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.633389
Quantitative Estimate Of Drug Likeness（Qed）
0.603