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Herb: 1Ingredient: 1Reference: 1Target: 2Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39221
- Core Entity Id
- 71718
- Source Entity Count
- 1
- Preferred Name
- 1'-acetoxychavicol acetate
- Name En
- Pubchem Id
- 119104
- Smiles Canonical
- CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
- Isomeric Smiles
- CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4021
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4560
- Polar Surface Area
- 52.6000
- Molecular Volume
- 192.0700
- Alogp
- 2.0170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1'-Acetoxychavicol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1'-Acetoxychavicol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1'-acetoxychavicol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1'-acetoxychavicol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1's-1'-acetoxychavicol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1's-1'-acetoxychavicol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1's-1'-acetoxychavicol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Galanga Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-Acetoxychavicol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-Acetoxychavicol
Role
alias
Source
HERB_v2
Preferred
No
Name
1'-Acetoxychavicol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'-Acetoxychavicol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1'-acetoxychavicol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1'S-1'-Acetoxychavicol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1'S-1'-Acetoxychavicol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1's-1'-acetoxychavicol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
52946-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
52946-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:469
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:469
Role
alias
Source
HERB_v2
Preferred
No
Name
SQV3080A20
Role
alias
Source
itcmdb_public
Preferred
No
Name
SQV3080A20
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1's-1'-acetoxychavicol acetate大良姜DA LIANG JIANGGalanga Galangal(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol1'-Acetoxychavicol52946-22-2Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-CHEBI:469SQV3080A20[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002244HBIN003182
Npass
NPC231251NPC88868
Tcmid
140
Tcm Id
1601016247193822136092489969
Pub Chem
119104
Tcmbank
TCMBANKIN051743TCMBANKIN058983
Etcm Ingredient
1'-Acetoxychavicol acetate
Itcmdb Generated
ITX-INGREDIENT-158BC4E1C19CITX-INGREDIENT-302E7D59EC56
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26393
Jx
2.6982
Jy
2.84065
Bic
0.72154
Cic
0.82352
Phi
4.75046
Sic
0.79852
Log D
2.017
Sc 0
17
Sc 1
17
Sc 2
22
Alog P
2.017
Chi 0
12.8365
Chi 1
8.02407
Chi 2
7.20823
In Ch I
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
Mol Wt
234.251
Pmi X
60.5369
Energy
21.08
Sc 3 C
5
Sc 3 P
24
Smiles
CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)Cc1([C@@]([H])(OC(C([H])([H])[H])=O)C([H])=C([H])[H])c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c1[H]
Zagreb
78
Chi 3 C
1.35395
Chi 3 P
4.66134
Chi V 0
9.8042
Chi V 1
5.10794
Chi V 2
3.42841
Kappa 1
15.0588
Kappa 2
7.43801
Kappa 3
5.44444
Mol Log P
2.4021
Sc 3 Ch
0
Alog P Mr
61.99
Chi 3 Ch
0
Dipole X
-1.97165
Dipole Y
2.0136
Dipole Z
-0.09285
Iac Mean
1.42488
In Ch Ikey
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
大良姜
Admet Bbb
-0.361
Chi V 3 C
0.39897
Chi V 3 P
1.97721
Es Sum D O
21.585
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
44.1714
Jurs Rasa
0.74429
Jurs Rncg
0.20853
Jurs Rncs
1.92159
Jurs Rpcg
0.3451
Jurs Rpcs
3.4174
Jurs Rpsa
0.2557
Jurs Sasa
425.748
Jurs Tasa
316.882
Jurs Tpsa
108.865
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
69.5244
Shadow Xz
43.4715
Shadow Yz
25.8249
Shadow Nu
3.13933
Tcm Name2
DA LIANG JIANG
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/58.mol2
Reference
1, 995, 1134
Chi V 3 Ch
0
Dipole Mag
2.81968
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
9.932
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2857
Kappa 2 Am
6.07855
Kappa 3 Am
4.30084
Num Hdonors
0
Num Chains
5
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
6.702
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.22
Es Sum Aas N
0
Es Sum D Ch2
3.598
Es Sum Dds N
0
Es Sum Ds Ch
1.529
Es Sum Dss C
-0.753
Es Sum S Ch3
2.669
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-90.0264
Jurs Dpsa 3
44.2126
Jurs Fnsa 1
0.60572
Jurs Fnsa 2
-0.8824
Jurs Fnsa 3
-0.08293
Jurs Fpsa 1
0.39427
Jurs Fpsa 2
0.30017
Jurs Fpsa 3
0.02091
Jurs Pnsa 1
257.887
Jurs Pnsa 2
-375.678
Jurs Pnsa 3
-35.3062
Jurs Ppsa 1
167.861
Jurs Ppsa 3
8.90642
Jurs Wnsa 1
109.795
Jurs Wnsa 2
-159.944
Jurs Wnsa 3
-15.0315
Jurs Wpsa 1
71.4663
Jurs Wpsa 3
3.79189
Num Pi Bonds
0
Tcm Name En
Galanga Galangal
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.488
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
2.017
Admet Ext Ppb
-3.62445
Drug Likeness
0.456
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.65292
Shadow Xyfrac
0.60697
Shadow Xzfrac
0.71936
Shadow Yzfrac
0.70779
Strain Energy
18.18
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
234.089
Molecular Sasa
427.989
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7735
Shadow Ylength
8.31618
Shadow Zlength
4.38741
Admet Bbb Level
2
Isomeric Smiles
CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
Molecular Savol
377.802
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.57522
Admet Solubility
-2.566
Canonical Smiles
CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
Herb Alias Names
52946-22-2[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate1'-Acetoxychavicol(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetateCHEBI:4691'S-1'-Acetoxychavicol acetateSQV3080A20(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanolBenzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-
Minimized Energy
2.9
Molecular Weight
234.090
Molecular Volume
192.07
Molecular Weight
234.248234.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.387
Admet Ext Hepatotoxic
-2.87295
Admet Unknown Alog P98
0
Molecular Surface Area
256.01
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
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
10.6801
Fda Maximum Daily Dose (Fdamdd)
0.412
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5516
Admet Ext Ppb Applicability#Mdpvalue
0.651291
Molecular Fractional Polar Surface Area
0.205
Admet Ext Hepatotoxic Applicability#Md
9.9803
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.09392
Quantitative Estimate Of Drug Likeness（Qed）
0.456