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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2093
- Core Entity Id
- 5515
- Source Entity Count
- 1
- Preferred Name
- 2-methoxy-4-vinylphenol
- Name En
- Pubchem Id
- 332
- Smiles Canonical
- C=Cc1ccc(O)c(OC)c1
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- YOMSJEATGXXYPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C=C)O
- Cas Id
- 7786-61-0
- Ob Score
- 21.9670
- Mol Logp
- 2.0438
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6990
- Polar Surface Area
- 29.4600
- Molecular Volume
- 121.7600
- Alogp
- 2.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methoxy-4-Vinylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methoxy-4-vinyl phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methoxy-4-vinylphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methoxy-4-vinylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methoxy-4-vinylphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-ETHENYL-2-METHOXYPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ETHENYL-2-METHOXYPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxystyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxystyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-vinylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-vinylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7786-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7786-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiacol, 4-vinyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiacol, 4-vinyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-ethenyl-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-ethenyl-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-methoxy-p-vinylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-methoxy-p-vinylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Vinylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Vinylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-vinylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
para-vinylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
炮姜; 白茅根; 当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger; BAI MAO GEN; Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-vinyl guaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
p-vinylguaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26); 13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal; tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3); 1.凉血止血药(8-9); 3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal; blood-cooling hemostatic medicinal; blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
EUG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eug
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2- methoxy—vinylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-vinylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
3-06-00-04981 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
31853-85-7
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxyvinylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-ethenyl-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-vinyl-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2044521
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 548
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-1072
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 232-101-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2675
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2530
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-4-vinyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Vinylcatechol-O-methyl ether, P-
Role
alias
Source
TCMBank
Preferred
No
Name
W267511_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01849800
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methoxy-4-vinyl phenol陈皮Pericarpium Citri Reticulatae4-ETHENYL-2-METHOXYPHENOL4-Hydroxy-3-methoxystyrene4-vinylguaiacol7786-61-0Guaiacol, 4-vinyl-Phenol, 4-ethenyl-2-methoxy-o-methoxy-p-vinylphenolp-Vinylguaiacolpara-vinylguaiacol5.理气药(22-22)qi-regulating medicinal炮姜; 白茅根; 当归Roasted Ginger; BAI MAO GEN; Angelica sinensis4-vinyl guaiacol7.止血药(25-26); 13.补虚药(60-62)hemostatic medicinal; tonifying and replenishing medicinal4.温经止血药(3-3); 1.凉血止血药(8-9); 3.补血药 (6-7)meridian-warming hemostatic medicinal; blood-cooling hemostatic medicinal; blood-tonifying medicinalEUG2- methoxy—vinylphenol3-06-00-04981 (Beilstein Handbook Reference)31853-85-74-Hydroxy-3-methoxyvinylbenzene4-ethenyl-2-methoxy-phenol4-vinyl-2-methoxy-phenolBRN 2044521CCRIS 548CPD-1072EINECS 232-101-2FEMA No. 2675LS-2530Phenol, 2-methoxy-4-vinyl-Vinylcatechol-O-methyl ether, P-W267511_ALDRICHZINC01849800
Cross References
Trusted external identifiers retained for this final record.
Cas
7786-61-0
Herb
HBIN005893HBIN005928HBIN010932HBIN026062
Npass
NPC246358
Tcmid
348813689438977
Tcmsp
MOL001752MOL001753
Sym Map
SMIT04118SMIT04119
Pub Chem
332
Tcmbank
TCMBANKIN057658TCMBANKIN057737TCMBANKIN061568
Drug Bank
DB03514
Etcm Ingredient
2-Methoxy-4-vinyl phenol
Itcmdb Generated
ITX-INGREDIENT-7748A8A02AE6ITX-INGREDIENT-776FBC184DE6ITX-INGREDIENT-A828E69910D1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
3.02526
Jy
3.1458
Bic
0.83893
Cic
0.18181
Phi
2.41162
Sic
0.94744
Log D
2.121
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.123
Chi 0
8.26758
Chi 1
5.27438
Chi 2
4.23293
In Ch I
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
Mol Wt
150.177
Pmi X
45.0617
Cas Id
7786-61-0
Energy
13.25
Sc 3 C
3
Sc 3 P
17
Smiles
c1(O[H])c([H])c([H])c(C([H])=C([H])[H])c([H])c1OC([H])([H])[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
3.5728
Chi V 0
6.37196
Chi V 1
3.27093
Chi V 2
2.13541
C Count
9
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
2.043800000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.901
Chi 3 Ch
0
Dipole X
0.08482
Dipole Y
0.45351
Dipole Z
0.00008
Iac Mean
1.35666
In Ch Ikey
YOMSJEATGXXYPX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.9669620621.96696206;38.39193486
Suppress
0
Tcm Name
陈皮
Admet Bbb
0.031
Chi V 3 C
0.2197
Chi V 3 P
1.43948
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
1
Iac Total
28.4901
Jurs Rasa
0.78869
Jurs Rncg
0.36121
Jurs Rncs
17.1842
Jurs Rpcg
0.42203
Jurs Rpcs
2.65026
Jurs Rpsa
0.2113
Jurs Sasa
312.359
Jurs Tasa
246.357
Jurs Tpsa
66.002
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.384
Shadow Xz
25.2376
Shadow Yz
22.1464
Shadow Nu
2.73207
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/2-methoxy-4-vinylphenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.46138
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
9.171
Es Sum Ss O
4.889
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.98121
Kappa 2 Am
3.32379
Kappa 3 Am
1.66682
Num Hdonors
1
Num Chains
3
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
5.072
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.555
Es Sum Aas N
0
Es Sum D Ch2
3.598
Es Sum Dds N
0
Es Sum Ds Ch
1.696
Es Sum Dss C
0
Es Sum S Ch3
1.515
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-157.782
Jurs Dpsa 3
38.2231
Jurs Fnsa 1
0.75256
Jurs Fnsa 2
-0.7462
Jurs Fnsa 3
-0.10921
Jurs Fpsa 1
0.24743
Jurs Fpsa 2
0.06161
Jurs Fpsa 3
0.01316
Jurs Pnsa 1
235.07
Jurs Pnsa 2
-233.082
Jurs Pnsa 3
-34.1116
Jurs Ppsa 1
77.2884
Jurs Ppsa 3
4.1115
Jurs Wnsa 1
73.4263
Jurs Wnsa 2
-72.8051
Jurs Wnsa 3
-10.6551
Jurs Wpsa 1
24.1417
Jurs Wpsa 3
1.28426
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Level2 Name
4.温经止血药(3-3); 1.凉血止血药(8-9); 3.补血药 (6-7)
Admet Psa 2 D
29.745
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
1
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
2
Num H Donors
1
Admet Alog P98
2.123
Admet Ext Ppb
-0.214323
Drug Likeness
0.699
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.69402
Shadow Xyfrac
0.61286
Shadow Xzfrac
0.79905
Shadow Yzfrac
0.79945
Strain Energy
14.63
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
150.068
Molecular Sasa
330.319
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.28928
Shadow Ylength
8.14737
Shadow Zlength
3.40008
Level1 Name En
qi-regulating medicinal
Level2 Name En
meridian-warming hemostatic medicinal; blood-cooling hemostatic medicinal; blood-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)C=C)O
Molecular Savol
291.47
Molecule Weight
522.6
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.72387
Admet Solubility
-2.052
Canonical Smiles
COC1=C(C=CC(=C1)C=C)O
Herb Alias Names
7786-61-04-vinylguaiacolp-Vinylguaiacol4-Hydroxy-3-methoxystyrene4-ETHENYL-2-METHOXYPHENOLPhenol, 4-ethenyl-2-methoxy-o-methoxy-p-vinylphenolpara-vinylguaiacolGuaiacol, 4-vinyl-
Minimized Energy
-1.38
Molecular Weight
150.070
Molecular Volume
121.76
Molecular Weight
150.174
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.944
Admet Ext Hepatotoxic
-7.93722
Admet Unknown Alog P98
0
Molecular Surface Area
170.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.176
Admet Ext Ppb Applicability#Md
10.0203
Fda Maximum Daily Dose (Fdamdd)
0.196
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6781
Admet Ext Ppb Applicability#Mdpvalue
0.899813
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
8.96008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005826
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.477205
Quantitative Estimate Of Drug Likeness（Qed）
0.699