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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 60021
- Core Entity Id
- 107039
- Source Entity Count
- 1
- Preferred Name
- Cis-Methylisoeugenol
- Name En
- Pubchem Id
- 1549045
- Smiles Canonical
- C/C=C\c1ccc(OC)c(OC)c1
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2280
- Inchikey
- NNWHUJCUHAELCL-PLNGDYQASA-N
- Inchi
- InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7510
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 18.4600
- Molecular Volume
- 154.0000
- Alogp
- 2.7510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Methylisoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-Methyl Isoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cis-Methyl isoeugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-Methyl isoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trans-Methyl isoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白菖; 花茶镳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白菖;欧细辛;肉豆蔻;金钱蒲;南鹤虱;石菖蒲;野香茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CHANG; HUA CHA BIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI CHANG;OU XI XIN;ROU DOU KOU;JIN QIAN PU;NAN HE SHI;SHI CHANG PU;YE XIANG MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drug SweetfIag;Asarabacca;Common Nutmeg;Grassleaf Sweetflag;Wild Carrot Fruit;GrassIeaf SweetfIag;Goering Lemongrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Drug Sweetflag; China Winterberry Currant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-Methyl Isoeugenolcis-Methyl isoeugenol白菖; 花茶镳白菖;欧细辛;肉豆蔻;金钱蒲;南鹤虱;石菖蒲;野香茅BAI CHANG; HUA CHA BIAOBAI CHANG;OU XI XIN;ROU DOU KOU;JIN QIAN PU;NAN HE SHI;SHI CHANG PU;YE XIANG MAODrug SweetfIag;Asarabacca;Common Nutmeg;Grassleaf Sweetflag;Wild Carrot Fruit;GrassIeaf SweetfIag;Goering LemongrassDrug Sweetflag; China Winterberry Currant
Cross References
Trusted external identifiers retained for this final record.
Pub Chem
15490457128
Tcmbank
TCMBANKIN050652TCMBANKIN051405
Etcm Ingredient
cis-Methyl isoeugenol
Itcmdb Generated
ITX-INGREDIENT-004DEC2B434EITX-INGREDIENT-7B8FBB9C6F7CITX-INGREDIENT-E61D26CB60E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.94984
Jy
3.08282
Bic
0.75476
Cic
0.61538
Phi
3.6765
Sic
0.83369
Log D
2.751
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
2.751
Chi 0
9.68179
Chi 1
6.31239
Chi 2
4.8044
Pmi X
45.170847.934
Energy
22.2627.38
Sc 3 C
3
Sc 3 P
20
Smiles
C([H])([H])([H])Oc1c([H])c(\C([H])=C([H])/C([H])([H])[H])c([H])c([H])c1OC([H])([H])[H]c1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
58
Chi 3 C
0.53745
Chi 3 P
3.99413
Chi V 0
8.20324
Chi V 1
4.16213
Chi V 2
2.61442
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.344
Chi 3 Ch
0
Dipole X
1.720171.76233
Dipole Y
0.504980.66576
Dipole Z
-0.00026-0.00037
Iac Mean
1.29723
Is Chiral
0
Suppress
01
Tcm Name
白菖; 花茶镳白菖;欧细辛;肉豆蔻;金钱蒲;南鹤虱;石菖蒲;野香茅
Admet Bbb
0.414
Chi V 3 C
0.21407
Chi V 3 P
1.76671
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
0.910740.91269
Jurs Rncg
0.34256
Jurs Rncs
7.34097
Jurs Rpcg
0.35728
Jurs Rpcs
2.50249
Jurs Rpsa
0.08730.08925
Jurs Sasa
360.136365.719
Jurs Tasa
327.993333.789
Jurs Tpsa
31.929532.1438
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.185456.4955
Shadow Xz
31.77534.6382
Shadow Yz
21.481621.5987
Shadow Nu
3.359373.61887
Tcm Name2
BAI CHANG; HUA CHA BIAOBAI CHANG;OU XI XIN;ROU DOU KOU;JIN QIAN PU;NAN HE SHI;SHI CHANG PU;YE XIANG MAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5722.mol2/TCM_database/2003_3d_all/5723.mol2
Reference
66, 2536
Chi V 3 Ch
0
Dipole Mag
1.833251.84452
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
10.284
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 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
5.827
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.633
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.003
Es Sum Dss C
0
Es Sum S Ch3
5.251
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-86.7288-92.7942
Jurs Dpsa 3
27.265127.5255
Jurs Fnsa 1
0.620410.62686
Jurs Fnsa 2
-0.62765-0.63418
Jurs Fnsa 3
-0.05635-0.05791
Jurs Fpsa 1
0.373130.37958
Jurs Fpsa 2
0.110040.11194
Jurs Fpsa 3
0.018210.01852
Jurs Pnsa 1
223.433229.256
Jurs Pnsa 2
-226.039-231.931
Jurs Pnsa 3
-20.6052-20.8554
Jurs Ppsa 1
136.462136.704
Jurs Ppsa 3
6.65996.67013
Jurs Wnsa 1
80.466283.8434
Jurs Wnsa 2
-81.4048-84.8214
Jurs Wnsa 3
-7.51078-7.53571
Jurs Wpsa 1
49.23249.9068
Jurs Wpsa 3
2.402152.43565
Num Pi Bonds
0
Tcm Name En
Drug SweetfIag;Asarabacca;Common Nutmeg;Grassleaf Sweetflag;Wild Carrot Fruit;GrassIeaf SweetfIag;Goering Lemongrass Drug Sweetflag; China Winterberry Currant
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
2.751
Admet Ext Ppb
2.39753
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
3
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.905861.95675
Shadow Xyfrac
0.566870.62629
Shadow Xzfrac
0.8180.82795
Shadow Yzfrac
0.788610.8
Strain Energy
19.2619.48
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
178.099
Molecular Sasa
382.617
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.423312.3044
Shadow Ylength
7.896658.05516
Shadow Zlength
3.400063.40043
Admet Bbb Level
1
Molecular Savol
334.675
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.08319
Admet Solubility
-3.201
Minimized Energy
37.9
Molecular Weight
178.100
Molecular Volume
154156.75
Molecular Weight
178.228
Molecule Formula
C11H14O2
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1738.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.056
Admet Ext Hepatotoxic
-9.28907
Admet Unknown Alog P98
0
Molecular Surface Area
214.51
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
9.23425
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1982
Admet Ext Ppb Applicability#Mdpvalue
0.991413
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
8.7266
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001913
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.595918
Quantitative Estimate Of Drug Likeness（Qed）
0.708