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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39238
- Core Entity Id
- 71863
- Source Entity Count
- 1
- Preferred Name
- 1-allyl-2,4-dimethoxybenzene
- Name En
- Pubchem Id
- 3083821
- Smiles Canonical
- COC1=CC(=C(C=C1)CC=C)OC
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- HZLYHZSHPUFYAR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)CC=C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4323
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6590
- Polar Surface Area
- 18.4600
- Molecular Volume
- 155.7200
- Alogp
- 2.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-allyl-2,4-dimethoxybenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-allyl-2,4-dimethoxybenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-allyl-2,4-dimethoxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dimethoxy-1-(prop-2-en-1-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dimethoxy-1-(prop-2-en-1-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dimethoxy-1-prop-2-enyl-benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dimethoxy-1-prop-2-enylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-DIMETHOXYPHENYL)-1-PROPENE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-DIMETHOXYPHENYL)-1-PROPENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3698-23-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3698-23-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-allyl-2,4-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-allyl-2,4-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09801175
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09801175
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmorhizole
Role
alias
Source
HERB_v2
Preferred
No
Name
Osmorhizole
Role
alias
Source
itcmdb_public
Preferred
No
Name
osmorhizol
Role
alias
Source
HERB_v2
Preferred
No
Name
osmorhizol
Role
alias
Source
itcmdb_public
Preferred
No
Name
香根芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG GEN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Laxleaf Sweetroot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-dimethoxy-1-(prop-2-en-1-yl)benzene2,4-dimethoxy-1-prop-2-enyl-benzene2,4-dimethoxy-1-prop-2-enylbenzene3-(2,4-DIMETHOXYPHENYL)-1-PROPENE3698-23-5Benzene, 1-allyl-2,4-dimethoxy-MFCD09801175Osmorhizoleosmorhizol香根芹XIANG GEN QINLaxleaf Sweetroot
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002262
Npass
NPC43056
Tcmid
945
Pub Chem
3083821
Tcmbank
TCMBANKIN008690TCMBANKIN055038
Itcmdb Generated
ITX-INGREDIENT-F0810D20EABF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.89925
Jy
3.0291
Bic
0.75476
Cic
0.61538
Phi
3.6765
Sic
0.83369
Log D
2.805
Sc 0
13
Sc 1
13
Sc 2
16
Alog P
2.805
Chi 0
9.68179
Chi 1
6.31239
Chi 2
4.8044
In Ch I
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3
Mol Wt
178.231
Pmi X
55.4871
Energy
13.3
Sc 3 C
3
Sc 3 P
20
Smiles
COC1=CC(=C(C=C1)CC=C)OC
Zagreb
58
Chi 3 C
0.53745
Chi 3 P
4.00964
Chi V 0
8.04011
Chi V 1
4.13282
Chi V 2
2.67057
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3
Mol Log P
2.432300000000001
Sc 3 Ch
0
Alog P Mr
53.271
Chi 3 Ch
0
Dipole X
2.27705
Dipole Y
1.03385
Dipole Z
-0.0003
Iac Mean
1.29723
In Ch Ikey
HZLYHZSHPUFYAR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
香根芹
Admet Bbb
0.43
Chi V 3 C
0.22902
Chi V 3 P
1.85849
Es Sum D O
0
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
35.0252
Jurs Rasa
0.88819
Jurs Rncg
0.3509
Jurs Rncs
8.34669
Jurs Rpcg
0.33289
Jurs Rpcs
2.49247
Jurs Rpsa
0.1118
Jurs Sasa
358.404
Jurs Tasa
318.332
Jurs Tpsa
40.0727
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.0449
Shadow Xz
33.6307
Shadow Yz
22.6263
Shadow Nu
3.52188
Tcm Name2
XIANG GEN QIN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/313.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.50076
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
10.296
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96417
Kappa 2 Am
4.79663
Kappa 3 Am
2.40685
Num Hdonors
0
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
5.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.78
Es Sum Aas N
0
Es Sum D Ch2
3.687
Es Sum Dds N
0
Es Sum Ds Ch
1.851
Es Sum Dss C
0
Es Sum S Ch3
3.294
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-83.5474
Jurs Dpsa 3
31.4892
Jurs Fnsa 1
0.61655
Jurs Fnsa 2
-0.61358
Jurs Fnsa 3
-0.0702
Jurs Fpsa 1
0.38344
Jurs Fpsa 2
0.09293
Jurs Fpsa 3
0.01766
Jurs Pnsa 1
220.976
Jurs Pnsa 2
-219.907
Jurs Pnsa 3
-25.1597
Jurs Ppsa 1
137.428
Jurs Ppsa 3
6.32956
Jurs Wnsa 1
79.1987
Jurs Wnsa 2
-78.8157
Jurs Wnsa 3
-9.01733
Jurs Wpsa 1
49.2549
Jurs Wpsa 3
2.26854
Num Pi Bonds
0
Tcm Name En
Laxleaf Sweetroot
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
0.812
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
2.805
Admet Ext Ppb
-0.188049
Drug Likeness
0.659
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
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
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.91706
Shadow Xyfrac
0.5619
Shadow Xzfrac
0.82592
Shadow Yzfrac
0.79894
Strain Energy
15.33
Es Count Ss Ch2
1
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
178.099
Molecular Sasa
381.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9753
Shadow Ylength
8.32891
Shadow Zlength
3.40024
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=C(C=C1)CC=C)OC
Molecular Savol
333.668
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.140788
Admet Solubility
-3.154
Canonical Smiles
COC1=CC(=C(C=C1)CC=C)OC
Herb Alias Names
3698-23-53-(2,4-DIMETHOXYPHENYL)-1-PROPENE2,4-dimethoxy-1-prop-2-enylbenzeneOsmorhizoleBenzene, 1-allyl-2,4-dimethoxy-2,4-dimethoxy-1-(prop-2-en-1-yl)benzeneMFCD098011752,4-dimethoxy-1-prop-2-enyl-benzeneosmorhizol
Minimized Energy
-2.03
Molecular Volume
155.72
Molecular Weight
178.23 g/mol
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
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
-2.959
Admet Ext Hepatotoxic
-3.51707
Admet Unknown Alog P98
0
Molecular Surface Area
212.64
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
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
8.03266
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.27096
Admet Ext Ppb Applicability#Mdpvalue
0.999984
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
8.949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.296536
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.482837