ITCMDBv1
IngredientID 45

[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (e)-2-methylbut-2-enoate

C17H20O4

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45
Core Entity Id
476
Source Entity Count
1
Preferred Name
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (e)-2-methylbut-2-enoate
Name En
Pubchem Id
10869933
Smiles Canonical
CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C
Molecular Formula
C17H20O4
Molecular Weight
288.3430
Inchikey
YQTJNXJVGGXRFW-WUXMJOGZSA-N
Inchi
InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+
Isomeric Smiles
C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C
Cas Id
Ob Score
50.6186
Mol Logp
3.4429
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.4730
Polar Surface Area
52.6000
Molecular Volume
241.4700
Alogp
3.9160

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
[2-[1-(Acetoxymethyl)Vinyl]-5-Methyl-Phenyl] (E)-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (E)-2-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (E)-2-methylbut-2-enoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (e)-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (e)-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl) (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [2-[1-(acetoxymethyl)vinyl]-5-methylphenyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
9-Acetoxy-8,10-dehydrothymol 3-O-tiglic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Acetoxy-8,10-dehydrothymol 3-O-tiglic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9-acetoxy-8,10-dehydrothymol 3-O-tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-acetoxy-8,10-dehydrothymol 3-O-tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67427
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67427
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1795991
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1795991
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135891
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135891
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-(3-acetyloxyprop-1-en-2-yl)-5-methyl-phenyl] (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid 2-[4-methyl-2-[(E)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eupatorium fortunei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl) (E)-2-methylbut-2-enoate(E)-2-methylbut-2-enoic acid [2-[1-(acetoxymethyl)vinyl]-5-methylphenyl] ester9-Acetoxy-8,10-dehydrothymol 3-O-tiglic acid9-acetoxy-8,10-dehydrothymol 3-O-tiglateCHEBI:67427CHEMBL1795991Q27135891[2-(3-acetyloxyprop-1-en-2-yl)-5-methyl-phenyl] (E)-2-methylbut-2-enoate[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoateacetic acid 2-[4-methyl-2-[(E)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl ester佩兰Eupatorium fortunei16.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003539HBIN014030
Npass
NPC98748
Tcmid
153
Tcmsp
MOL000587
Sym Map
SMIT03146SMIT14119
Pub Chem
10869933
Tcmbank
TCMBANKIN006642TCMBANKIN047005
Etcm Ingredient
[2-[1-(acetoxymethyl)vinyl]-5-methyl-phenyl] (E)-2-methylbut-2-enoate9-acetoxy-8,10-dehydrothymol 3-O-tiglate
Itcmdb Generated
ITX-INGREDIENT-EE6A1E808580ITX-INGREDIENT-3FD80B0B67D2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.65375
Jx
2.9186
Jy
3.05207
Bic
0.76003
Cic
0.73856
Phi
6.21017
Sic
0.83185
Log D
3.916
Sc 0
21
Sc 1
21
Sc 2
28
Type
Other ingredients
Alog P
3.916
Chi 0
15.9912
Chi 1
9.84544
Chi 2
8.88915
In Ch I
InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+
Mol Wt
288.343
Pmi X
256.08
Energy
21.5
Sc 3 C
7
Sc 3 P
32
Smiles
c1([H])c(C([H])([H])[H])c([H])c(OC(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])c(C(=C([H])[H])C([H])([H])OC(C([H])([H])[H])=O)c1[H]
Zagreb
98
37 Flag
37
Chi 3 C
1.70677
Chi 3 P
6.52356
Chi V 0
12.8566
Chi V 1
6.62046
Chi V 2
4.74463
C Count
17
Kappa 1
19.0476
Kappa 2
9.20918
Kappa 3
6.32812
Mol Log P
3.442920000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.804
Chi 3 Ch
0
Dipole X
-3.15354
Dipole Y
2.02889
Dipole Z
8e-05
Iac Mean
1.35937
In Ch Ikey
YQTJNXJVGGXRFW-WUXMJOGZSA-N
Is Chiral
0
Ob Score
50.6185849250.61858550.619
Suppress
0
Tcm Name
佩兰
Admet Bbb
0.226
Chi V 3 C
0.69209
Chi V 3 P
2.92532
Es Sum D O
22.758
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
4
Hbd Count
0
Iac Total
55.7342
Jurs Rasa
0.82617
Jurs Rncg
0.19347
Jurs Rncs
2.32173
Jurs Rpcg
0.37761
Jurs Rpcs
3.4657
Jurs Rpsa
0.17382
Jurs Sasa
487.625
Jurs Tasa
402.866
Jurs Tpsa
84.7594
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
89.9824
Shadow Xz
38.3704
Shadow Yz
34.1968
Shadow Nu
3.97793
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/16.化湿药(9-9)/佩兰/Structure/9-acetoxy-8,10-dehydrothymol 3-O-tiglate.mol2
Reference
3077
Chi V 3 Ch
0
Dipole Mag
3.74982
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
10.324
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0127
Kappa 2 Am
7.66564
Kappa 3 Am
5.09669
Num Hdonors
0
Num Chains
7
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
5.442
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.025
Es Sum Aas N
0
Es Sum D Ch2
3.876
Es Sum Dds N
0
Es Sum Ds Ch
1.685
Es Sum Dss C
0.301
Es Sum S Ch3
6.69
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.76
Jurs Dpsa 3
42.9537
Jurs Fnsa 1
0.76225
Jurs Fnsa 2
-1.22683
Jurs Fnsa 3
-0.07106
Jurs Fpsa 1
0.23774
Jurs Fpsa 2
0.1845
Jurs Fpsa 3
0.01702
Jurs Pnsa 1
371.693
Jurs Pnsa 2
-598.23
Jurs Pnsa 3
-34.6501
Jurs Ppsa 1
115.933
Jurs Ppsa 3
8.30363
Jurs Wnsa 1
181.247
Jurs Wnsa 2
-291.712
Jurs Wnsa 3
-16.8963
Jurs Wpsa 1
56.5316
Jurs Wpsa 3
4.04905
Num Pi Bonds
0
Tcm Name En
Eupatorium fortunei
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
52.461
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
0.061
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
4
Num H Donors
0
Admet Alog P98
3.916
Admet Ext Ppb
1.55154
Drug Likeness
0.473
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
4
Es Count S Ch3
4
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
2.91694
Shadow Xyfrac
0.54411
Shadow Xzfrac
0.83415
Shadow Yzfrac
0.82258
Strain Energy
20.4
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
288.136
Molecular Sasa
509.984
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5271
Shadow Ylength
12.2253
Shadow Zlength
3.40053
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C
Molecular Savol
446.47
Molecule Weight
288.37
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.786506
Admet Solubility
-4.38
Canonical Smiles
CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C(=C)COC(=O)C
Herb Alias Names
9-acetoxy-8,10-dehydrothymol 3-O-tiglateCHEBI:67427[2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate(2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl) (E)-2-methylbut-2-enoateCHEMBL17959919-Acetoxy-8,10-dehydrothymol 3-O-tiglic acidQ27135891
Minimized Energy
1.1
Molecular Weight
288.140
Molecular Volume
241.47
Molecular Weight
288.37
Molecule Formula
C17H20O4
Num Macro Chains
0
Molecular Formula
C17H20O4
Molecular Formula
C17H20O4
Molecular Formula
C17H20O4
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.571
Admet Ext Hepatotoxic
-2.70698
Admet Unknown Alog P98
0
Molecular Surface Area
332
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
14.6889
Fda Maximum Daily Dose (Fdamdd)
0.771
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.8204
Admet Ext Ppb Applicability#Mdpvalue
4e-06
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
13.2864
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.473