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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39222
- Core Entity Id
- 71726
- Source Entity Count
- 1
- Preferred Name
- 1'-acetoxyeugenol acetate
- Name En
- Pubchem Id
- 4484222
- Smiles Canonical
- CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
- Molecular Formula
- C14H16O5
- Molecular Weight
- 264.2770
- Inchikey
- NKRBAUXTIWONOV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3
- Isomeric Smiles
- CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4107
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4640
- Polar Surface Area
- 61.8300
- Molecular Volume
- 216.7700
- Alogp
- 2.0010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1'-Acetoxyeugenol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1'-Acetoxyeugenol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1'-acetoxyeugenol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1'-acetoxyeugenol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1'-Acetoxyeugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
1'-Acetoxyeugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-S-1'-Acetoxyeugenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-S-1'-Acetoxyeugenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1a(2)-Acetoxyeugenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1a(2)-Acetoxyeugenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
53890-24-7
Role
alias
Source
HERB_v2
Preferred
No
Name
53890-24-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50866370
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50866370
Role
alias
Source
itcmdb_public
Preferred
No
Name
NKRBAUXTIWONOV-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NKRBAUXTIWONOV-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1'-Acetoxyeugenol1'-S-1'-Acetoxyeugenol acetate1a(2)-Acetoxyeugenol acetate4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate53890-24-7Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetateDTXSID50866370NKRBAUXTIWONOV-UHFFFAOYSA-N[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002245
Npass
NPC20490
Tcmid
195
Tcm Id
9247
Pub Chem
4484222
Tcmbank
TCMBANKIN054966TCMBANKIN058981
Etcm Ingredient
1'-Acetoxyeugenol acetate
Itcmdb Generated
ITX-INGREDIENT-2CAA8527D5FFITX-INGREDIENT-C643C6C4FD8F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.92262
Jy
3.11132
Bic
0.8014
Cic
0.52631
Phi
5.56513
Sic
0.8761
Log D
2.001
Sc 0
19
Sc 1
19
Sc 2
25
Alog P
2.001
Chi 0
14.4138
Chi 1
8.97276
Chi 2
7.92896
In Ch I
InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3
Mol Wt
264.277
Pmi X
101.212
Energy
26.31
Sc 3 C
6
Sc 3 P
29
Smiles
CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OCc1([C@]([H])(C([H])=C([H])[H])OC(C([H])([H])[H])=O)c([H])c(OC([H])([H])[H])c(OC(C([H])([H])[H])=O)c([H])c1[H]
Zagreb
88
Chi 3 C
1.48316
Chi 3 P
5.44414
Chi V 0
11.1351
Chi V 1
5.63698
Chi V 2
3.76967
Kappa 1
17.0526
Kappa 2
8.3232
Kappa 3
5.47919
Mol Log P
2.4107
Sc 3 Ch
0
Alog P Mr
68.453
Chi 3 Ch
0
Dipole X
-2.08753
Dipole Y
3.14548
Dipole Z
-0.13486
Iac Mean
1.44606
In Ch Ikey
NKRBAUXTIWONOV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大良姜
Admet Bbb
-0.507
Chi V 3 C
0.44878
Chi V 3 P
2.2769
Es Sum D O
21.921
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
5
Hbd Count
0
Iac Total
50.6123
Jurs Rasa
0.75151
Jurs Rncg
0.1999
Jurs Rncs
4.06952
Jurs Rpcg
0.27964
Jurs Rpcs
2.49903
Jurs Rpsa
0.24848
Jurs Sasa
461.83
Jurs Tasa
347.073
Jurs Tpsa
114.757
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
77.7025
Shadow Xz
44.3402
Shadow Yz
26.5009
Shadow Nu
3.11187
Tcm Name2
DA LIANG JIANG
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/66.mol2
Reference
1, 995, 1134
Chi V 3 Ch
0
Dipole Mag
3.77756
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
15.208
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2382
Kappa 2 Am
6.93897
Kappa 3 Am
4.40384
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.888
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.369
Es Sum Aas N
0
Es Sum D Ch2
3.613
Es Sum Dds N
0
Es Sum Ds Ch
1.501
Es Sum Dss C
-0.848
Es Sum S Ch3
4.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
2.38349
Jurs Dpsa 3
48.9808
Jurs Fnsa 1
0.49741
Jurs Fnsa 2
-0.86239
Jurs Fnsa 3
-0.07984
Jurs Fpsa 1
0.50258
Jurs Fpsa 2
0.47236
Jurs Fpsa 3
0.02621
Jurs Pnsa 1
229.723
Jurs Pnsa 2
-398.275
Jurs Pnsa 3
-36.8719
Jurs Ppsa 1
232.107
Jurs Ppsa 3
12.109
Jurs Wnsa 1
106.093
Jurs Wnsa 2
-183.935
Jurs Wnsa 3
-17.0285
Jurs Wpsa 1
107.194
Jurs Wpsa 3
5.59227
Num Pi Bonds
0
Tcm Name En
GaIanga GaIangaI
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.572
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.001
Admet Ext Ppb
-1.58299
Drug Likeness
0.464
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
2
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.6527
Shadow Xyfrac
0.66212
Shadow Xzfrac
0.71304
Shadow Yzfrac
0.70273
Strain Energy
18.7
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.1
Molecular Sasa
464.175
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9108
Shadow Ylength
8.4361
Shadow Zlength
4.47023
Admet Bbb Level
2
Isomeric Smiles
CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
Molecular Savol
408.62
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80907
Admet Solubility
-2.602
Canonical Smiles
CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
Herb Alias Names
1'-Acetoxyeugenol53890-24-7[4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] acetateBenzenemethanol, 4-(acetyloxy)-alpha-ethenyl-3-methoxy-, acetate4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate1a(2)-Acetoxyeugenol acetate1'-S-1'-Acetoxyeugenol acetateDTXSID50866370NKRBAUXTIWONOV-UHFFFAOYSA-N
Minimized Energy
7.61
Molecular Weight
264.100
Molecular Volume
216.77
Molecular Weight
264.27 g/mol264.274
Num Macro Chains
0
Molecular Formula
C14H16O5
Molecular Formula
C14H16O5
Molecular Formula
C14H16O5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.459
Admet Ext Hepatotoxic
-4.4892
Admet Unknown Alog P98
0
Molecular Surface Area
291.37
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
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
9.74726
Fda Maximum Daily Dose (Fdamdd)
0.151
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4287
Admet Ext Ppb Applicability#Mdpvalue
0.951368
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
8.46003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.722718
Quantitative Estimate Of Drug Likeness（Qed）
0.464