Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9411
- Core Entity Id
- 13626
- Source Entity Count
- 1
- Preferred Name
- Aceteugenol
- Name En
- Pubchem Id
- 7136
- Smiles Canonical
- CC(=O)OC1=C(C=C(C=C1)CC=C)OC
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- SCCDQYPEOIRVGX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
- Isomeric Smiles
- CC(=O)OC1=C(C=C(C=C1)CC=C)OC
- Cas Id
- 93-28-7
- Ob Score
- 33.8719
- Mol Logp
- 2.3490
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4310
- Polar Surface Area
- 35.5300
- Molecular Volume
- 171.8400
- Alogp
- 2.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aceteugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aceteugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aceteugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aceteugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2-methoxy-4-prop-2-enyl-phenyl) ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2-methoxy-4-prop-2-enylphenyl) acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,4-Eugenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,4-Eugenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,4-Eugenol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetoxy-2-methoxy-4-allylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-(2-propen-1-yl)phenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-(2-propenyl)phenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3-06-00-05029 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-2-methoxyphenol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-2-methoxyphenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allyl-2-methoxyphenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allyl-2-methoxyphenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allyl-2-methoxyphenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allyl-2-methoxyphenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
93-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-28-7
Role
alias
Source
TCMBank
Preferred
No
Name
93-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-01780
Role
alias
Source
TCMBank
Preferred
No
Name
Aceto eugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Aceto eugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyleugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyleugenol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyleugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1964745
Role
alias
Source
TCMBank
Preferred
No
Name
C14567
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-235-6
Role
alias
Source
TCMBank
Preferred
No
Name
EUGENYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EUGENYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2469
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC1242
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-4-(2-propenyl)-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-allyl-2-methoxy-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
W246905_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VOR BO1 D2U1
Role
alias
Source
TCMBank
Preferred
No
Name
aceteugenol
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (4-allyl-2-methoxyphenyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Eugenyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
eugenyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桂枝;肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia;Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16);2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing;lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
月桂叶;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE GUI ZI;DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grecian LaureI Fruit ,Ciove
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-methoxy-4-prop-2-enyl-phenyl) ethanoate(2-methoxy-4-prop-2-enylphenyl) acetate1,3,4-Eugenol acetate1-Acetoxy-2-methoxy-4-allylbenzene2-Methoxy-4-(2-propen-1-yl)phenyl acetate2-Methoxy-4-(2-propenyl)phenyl acetate3-06-00-05029 (Beilstein Handbook Reference)4-Allyl-2-methoxyphenol acetate4-Allyl-2-methoxyphenyl acetate93-28-7AI3-01780Aceto eugenolAcetyleugenolBRN 1964745C14567EINECS 202-235-6EUGENYL ACETATEEugenol acetateFEMA No. 2469InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3HNSC1242Phenol, 2-methoxy-4-(2-propenyl)-, acetatePhenol, 4-allyl-2-methoxy-, acetateW246905_ALDRICHWLN: 1VOR BO1 D2U1acetic acid (4-allyl-2-methoxyphenyl) ester丁香Eugenia caryopyhllata17.温里药(11-13)interior-warming medicinal桂枝;肉豆蔻Cinnamomum cassia;Myristica fragrans1.解表药(28-28);14.收涩药(17-17)exterior-releasing medicinal;astringent medicinal1.发散风寒药(16-16);2.歛肺涩肠(8-8)wind-cold-dispersing;lung-intestine astringent medicinal月桂叶;丁香YUE GUI ZI;DING XIANGGrecian LaureI Fruit ,Ciove
Cross References
Trusted external identifiers retained for this final record.
Cas
93-28-7
Herb
HBIN014398HBIN014472HBIN026076
Npass
NPC303522
Tcmid
35268391
Tcmsp
MOL010834
Sym Map
SMIT01250SMIT11816SMIT23888
Tcm Id
1598672197234
Pub Chem
7136
Tcmbank
TCMBANKIN058982TCMBANKIN020783TCMBANKIN052035TCMBANKIN054978
Itcmdb Generated
ITX-INGREDIENT-4F3AFBBCEE2AITX-INGREDIENT-9B2A2A118954ITX-INGREDIENT-D4D8142E187FITX-INGREDIENT-F55CB4C7A965
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.85682
Jy
3.00757
Bic
0.84226
Cic
0.26666
Phi
4.21221
Sic
0.93174
Log D
2.589
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.589
Chi 0
11.2591
Chi 1
7.16823
Chi 2
6.0257
In Ch I
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
Mol Wt
206.241
Pmi X
60.8908
Cas Id
93-28-7
Energy
26.77
Sc 3 C
4
Sc 3 P
22
Smiles
CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Zagreb
68
37 Flag
37
Chi 3 C
0.9457
Chi 3 P
4.24391
Chi V 0
8.94835
Chi V 1
4.63282
Chi V 2
3.07165
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.16528
Mol Log P
2.349
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.94
Chi 3 Ch
0
Dipole X
6.06832
Dipole Y
-2.15857
Dipole Z
-0.00022
Iac Mean
1.37255
In Ch Ikey
SCCDQYPEOIRVGX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.87193433.8719344333.872
Suppress
0
Tcm Name
丁香
Admet Bbb
0.09
Chi V 3 C
0.31903
Chi V 3 P
1.86176
Es Sum D O
10.797
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.81947
Jurs Rncg
0.27955
Jurs Rncs
5.99066
Jurs Rpcg
0.47884
Jurs Rpcs
4.74183
Jurs Rpsa
0.18052
Jurs Sasa
395.533
Jurs Tasa
324.128
Jurs Tpsa
71.4045
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
63.66
Shadow Xz
38.5271
Shadow Yz
21.61
Shadow Nu
4.00989
Tcm Name2
YUE GUI ZI;DING XIANG
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Eugenol acetate.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.4408
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
10.101
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6238
Kappa 2 Am
5.43567
Kappa 3 Am
3.30769
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.431
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.069
Es Sum Aas N
0
Es Sum D Ch2
3.656
Es Sum Dds N
0
Es Sum Ds Ch
1.805
Es Sum Dss C
-0.357
Es Sum S Ch3
2.899
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-99.9046
Jurs Dpsa 3
38.152
Jurs Fnsa 1
0.62629
Jurs Fnsa 2
-0.77643
Jurs Fnsa 3
-0.07604
Jurs Fpsa 1
0.3737
Jurs Fpsa 2
0.20512
Jurs Fpsa 3
0.02041
Jurs Pnsa 1
247.719
Jurs Pnsa 2
-307.103
Jurs Pnsa 3
-30.0762
Jurs Ppsa 1
147.814
Jurs Ppsa 3
8.07581
Jurs Wnsa 1
97.9808
Jurs Wnsa 2
-121.469
Jurs Wnsa 3
-11.8961
Jurs Wpsa 1
58.4653
Jurs Wpsa 3
3.19424
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata
Level1 Name
17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16);2.歛肺涩肠(8-8)
Admet Psa 2 D
35.16
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
0.76
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
3
Num H Donors
0
Admet Alog P98
2.589
Admet Ext Ppb
-2.25032
Drug Likeness
0.431
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
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.23354
Shadow Xyfrac
0.57935
Shadow Xzfrac
0.83091
Shadow Yzfrac
0.78861
Strain Energy
21.12
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
206.094
Molecular Sasa
407.023
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6355
Shadow Ylength
8.05843
Shadow Zlength
3.40045
Level1 Name En
interior-warming medicinal
Level2 Name En
wind-cold-dispersing;lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Molecular Savol
357.667
Molecule Weight
206.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.744037
Admet Solubility
-3.029
Canonical Smiles
CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Herb Alias Names
Eugenol acetateEUGENYL ACETATEAcetyleugenol93-28-74-Allyl-2-methoxyphenyl acetateAcetyl eugenol4-Allyl-2-methoxyphenol acetate1,3,4-Eugenol acetateAceto eugenol
Minimized Energy
5.65
Molecular Volume
171.84
Molecular Weight
206.24
Num Macro Chains
0
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.175
Admet Ext Hepatotoxic
-4.73011
Admet Unknown Alog P98
0
Molecular Surface Area
234.58
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.71831
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8751
Admet Ext Ppb Applicability#Mdpvalue
0.955305
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
9.08622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.413971