Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9420
- Core Entity Id
- 13636
- Source Entity Count
- 1
- Preferred Name
- Acetisoeugenol
- Name En
- Pubchem Id
- 876160
- Smiles Canonical
- CC=CC1=CC(=C(C=C1)OC(=O)C)OC
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- IUSBVFZKQJGVEP-SNAWJCMRSA-N
- Inchi
- InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
- Isomeric Smiles
- C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
- Cas Id
- 93-29-8
- Ob Score
- 31.7220
- Mol Logp
- 2.6536
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5630
- Polar Surface Area
- 35.5300
- Molecular Volume
- 176.3000
- Alogp
- 2.5350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetisoeugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetisoeugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetisoeugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetisoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetisoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2-methoxy-4-prop-1-enyl-phenyl) acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(2-methoxy-4-prop-1-enyl-phenyl) ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-isoeugenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-isoeugenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-4-(1-propenyl)phenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-[(1E)-1-propenyl]phenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-propenylphenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-4-propenylphenyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-propenylphenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetoxy-3-methoxy-1-propenylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
5912-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5912-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-29-8
Role
alias
Source
TCMBank
Preferred
No
Name
93-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-24267
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl isoeugenol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylisoeugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylisoeugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 202-236-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2470
Role
alias
Source
TCMBank
Preferred
No
Name
Isoeugenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoeugenol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Isoeugenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoeugenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoeugenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoeugenylacetate
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563467
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 46121
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-4-(1-propenyl)-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-4-(1-propenyl)-, acetate, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-4-propenyl-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000105317
Role
alias
Source
TCMBank
Preferred
No
Name
ST5409307
Role
alias
Source
TCMBank
Preferred
No
Name
W247006_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 2U1R CO1 DOV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00393724
Role
alias
Source
TCMBank
Preferred
No
Name
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (2-methoxy-4-prop-1-enyl-phenyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [2-methoxy-4-[(E)-prop-1-enyl]phenyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
isoeugenyl acetate 1
Role
alias
Source
TCMBank
Preferred
No
Name
acetylisoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-methoxy-4-prop-1-enyl-phenyl) acetate(2-methoxy-4-prop-1-enyl-phenyl) ethanoate(E)-isoeugenyl acetate2-Methoxy-4-(1-propenyl)phenyl acetate2-Methoxy-4-[(1E)-1-propenyl]phenyl acetate2-Methoxy-4-propenylphenyl acetate4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzene4-Acetoxy-3-methoxy-1-propenylbenzene5912-87-893-29-8AI3-24267Acetyl isoeugenolAcetylisoeugenolEINECS 202-236-1FEMA No. 2470Isoeugenol acetateIsoeugenyl acetateIsoeugenylacetateMLS000563467NSC 46121Phenol, 2-methoxy-4-(1-propenyl)-, acetatePhenol, 2-methoxy-4-(1-propenyl)-, acetate, (E)-Phenol, 2-methoxy-4-propenyl-, acetateSMR000105317ST5409307W247006_ALDRICHWLN: 2U1R CO1 DOV1ZINC00393724[2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate[2-methoxy-4-[(E)-prop-1-enyl]phenyl] ethanoateacetic acid (2-methoxy-4-prop-1-enyl-phenyl) esteracetic acid [2-methoxy-4-[(E)-prop-1-enyl]phenyl] esterisoeugenyl acetate 1茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
93-29-8
Herb
HBIN014417
Npass
NPC245552
Tcmsp
MOL013227
Sym Map
SMIT13910
Pub Chem
876160
Tcmbank
TCMBANKIN013389TCMBANKIN028510
Etcm Ingredient
Acetisoeugenolacetylisoeugenol
Itcmdb Generated
ITX-INGREDIENT-FC98F0844569ITX-INGREDIENT-78CE02B10E0CITX-INGREDIENT-AD32F4DD092D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64022
Jx
2.91201
Jy
3.06471
Bic
0.84226
Cic
0.26666
Phi
4.21221
Sic
0.93174
Log D
2.535
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.535
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/h4-8H,1-3H3/b5-4+
Mol Wt
206.241
Pmi X
61.4518
Cas Id
93-29-8
Energy
26.72
Sc 3 C
4
Sc 3 P
22
Smiles
CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Zagreb
68
37 Flag
37
Chi 3 C
0.9457
Chi 3 P
4.24391
Chi V 0
9.11149
Chi V 1
4.66213
Chi V 2
3.00393
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.16528
Mol Log P
2.653600000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.013
Chi 3 Ch
0
Dipole X
5.46475
Dipole Y
-1.93633
Dipole Z
-0.00056
Iac Mean
1.37255
In Ch Ikey
IUSBVFZKQJGVEP-SNAWJCMRSA-N
Is Chiral
0
Ob Score
31.72195931.7219590431.722
Suppress
0
Tcm Name
茵陈
Admet Bbb
0.073
Chi V 3 C
0.2974
Chi V 3 P
1.80048
Es Sum D O
10.8
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
0.8215
Jurs Rncg
0.28722
Jurs Rncs
6.15509
Jurs Rpcg
0.47855
Jurs Rpcs
4.62336
Jurs Rpsa
0.17849
Jurs Sasa
397.492
Jurs Tasa
326.543
Jurs Tpsa
70.9486
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.0913
Shadow Xz
39.2734
Shadow Yz
21.8845
Shadow Nu
4.05705
Tcm Name2
Artemisia scoparia
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/acetylisoeugenol.mol2
Chi V 3 Ch
0
Dipole Mag
5.79766
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
10.103
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
5.397
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.004
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.875
Es Sum Dss C
-0.355
Es Sum S Ch3
4.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-100.415
Jurs Dpsa 3
35.4365
Jurs Fnsa 1
0.62631
Jurs Fnsa 2
-0.75569
Jurs Fnsa 3
-0.06886
Jurs Fpsa 1
0.37368
Jurs Fpsa 2
0.20523
Jurs Fpsa 3
0.02029
Jurs Pnsa 1
248.953
Jurs Pnsa 2
-300.378
Jurs Pnsa 3
-27.368
Jurs Ppsa 1
148.539
Jurs Ppsa 3
8.06847
Jurs Wnsa 1
98.957
Jurs Wnsa 2
-119.398
Jurs Wnsa 3
-10.8786
Jurs Wpsa 1
59.0429
Jurs Wpsa 3
3.20715
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
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
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
2.535
Admet Ext Ppb
1.49127
Drug Likeness
0.563
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
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.24942
Shadow Xyfrac
0.57122
Shadow Xzfrac
0.83735
Shadow Yzfrac
0.79132
Strain Energy
21.03
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
206.094
Molecular Sasa
407.991
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7943
Shadow Ylength
8.13376
Shadow Zlength
3.40007
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
Molecular Savol
358.674
Molecule Weight
206.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.81048
Admet Solubility
-3.077
Canonical Smiles
CC=CC1=CC(=C(C=C1)OC(=O)C)OC
Herb Alias Names
AcetylisoeugenolIsoeugenyl acetateIsoeugenol acetate93-29-8Acetyl isoeugenol5912-87-8Isoeugenol, acetate(E)-isoeugenyl acetate2-Methoxy-4-propenylphenyl acetate
Minimized Energy
5.69
Molecular Weight
206.090
Molecular Volume
176.3
Molecular Weight
206.24
Num Macro Chains
0
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
3
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
4
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.275
Admet Ext Hepatotoxic
-7.44857
Admet Unknown Alog P98
0
Molecular Surface Area
236.45
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
10.3514
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9696
Admet Ext Ppb Applicability#Mdpvalue
0.796552
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
9.21904
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.350261
Quantitative Estimate Of Drug Likeness（Qed）
0.563