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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9427
- Core Entity Id
- 13644
- Source Entity Count
- 1
- Preferred Name
- Acetovanillin
- Name En
- Pubchem Id
- 20405942
- Smiles Canonical
- CC(=O)O.COC1=C(C=CC(=C1)C=O)O
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- PZSJOBKRSVRODF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
- Isomeric Smiles
- CC(=O)OC1=C(C=C(C=C1)C=O)OC
- Cas Id
- 881-68-5
- Ob Score
- 28.1728
- Mol Logp
- 1.4330
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4150
- Polar Surface Area
- 52.6000
- Molecular Volume
- 152.6300
- Alogp
- 1.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetovanillin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vanillin Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetovanillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetovanillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetovanillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetovanillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vanillin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vanillin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanillin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vanillin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-vanillin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡(北柴胡)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-formyl-2-methoxyphenyl) acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(4-methanoyl-2-methoxy-phenyl) ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
258601_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-4-oxidanyl-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Acetyloxy)-3-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetoxy-3-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetoxy-3-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetoxy-3-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-2-methoxyphenol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Formyl-2-methoxyphenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-2-methoxyphenyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Acetylvanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-O-Acetylvanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Acetylvanillin
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4736-37-2
Role
alias
Source
TCMBank
Preferred
No
Name
881-68-5
Role
alias
Source
HERB_v2
Preferred
No
Name
881-68-5
Role
alias
Source
TCMBank
Preferred
No
Name
881-68-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
A842489
Role
alias
Source
TCMBank
Preferred
No
Name
A842489
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACETIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
ACETIC ACID; VANILLIN
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209qrl
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209qrl
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025244005
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025244005
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-38959
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-38959
Role
alias
Source
TCMBank
Preferred
No
Name
Acetovanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetovanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylvanillin
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylvanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylvanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 4-(acetyloxy)-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-920-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3108
Role
alias
Source
TCMBank
Preferred
No
Name
KB-62228
Role
alias
Source
TCMBank
Preferred
No
Name
KB-62228
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 8499
Role
alias
Source
TCMBank
Preferred
No
Name
NSC25863
Role
alias
Source
TCMBank
Preferred
No
Name
O-Acetylvanillin
Role
alias
Source
TCMBank
Preferred
No
Name
O-Acetylvanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylvanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL81718
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL81718
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213429
Role
alias
Source
TCMBank
Preferred
No
Name
TC-127704
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-127704
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0058976
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0058976
Role
alias
Source
SymMap_v2
Preferred
No
Name
UJGRGFLENARMJS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UJGRGFLENARMJS-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
VANILLIN
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillin acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillin, acetate (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
W310808_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00166877
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (4-formyl-2-methoxyphenyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid; 4-hydroxy-3-methoxybenzaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ethanoic acid; 3-methoxy-4-oxidanyl-benzaldehyde
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vanillin Acetateβ-vanillin acetate柴胡(北柴胡)CHAI HUChinese Thorowax(4-formyl-2-methoxyphenyl) acetate(4-methanoyl-2-methoxy-phenyl) ethanoate258601_ALDRICH3-methoxy-4-oxidanyl-benzaldehyde4-(Acetyloxy)-3-methoxybenzaldehyde4-Acetoxy-3-methoxybenzaldehyde4-Formyl-2-methoxyphenol acetate4-Formyl-2-methoxyphenyl acetate4-O-Acetylvanillin4-hydroxy-3-methoxybenzaldehyde4736-37-2881-68-5A842489ACETIC ACIDACETIC ACID; VANILLINACMC-209qrlAKOS025244005ANW-38959AcetylvanillinBENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-EINECS 212-920-1FEMA No. 3108KB-62228NSC 8499NSC25863O-AcetylvanillinSCHEMBL81718ST5213429TC-127704TRA0058976UJGRGFLENARMJS-UHFFFAOYSA-NVANILLINVanillin, acetate (8CI)W310808_ALDRICHZINC00166877acetic acid (4-formyl-2-methoxyphenyl) esteracetic acid; 4-hydroxy-3-methoxybenzaldehydeethanoic acidethanoic acid; 3-methoxy-4-oxidanyl-benzaldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
881-68-5
Herb
HBIN014428HBIN047745
Npass
NPC187011
Tcmid
22321
Tcmsp
MOL004650
Sym Map
SMIT06535SMIT18154
Pub Chem
2040594261229
Tcmbank
TCMBANKIN002954TCMBANKIN011806TCMBANKIN052195
Etcm Ingredient
Vanillin acetateβ-vanillin acetate
Itcmdb Generated
ITX-INGREDIENT-2E1161010DCCITX-INGREDIENT-4B120A7B9CFEITX-INGREDIENT-70E59E57B1A2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.89747
Jy
3.08839
Bic
0.82902
Cic
0.28571
Phi
3.50179
Sic
0.92495
Log D
1.34
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
1.34
Chi 0
10.552
Chi 1
6.66823
Chi 2
5.64528
In Ch I
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
Mol Wt
194.186
Pmi X
70.5551
Cas Id
881-68-5
Energy
18.95
Sc 3 C
4
Sc 3 P
21
Smiles
CC(=O)O.COC1=C(C=CC(=C1)C=O)OCC(=O)OC1=C(C=C(C=C1)C=O)OCc1(OC(C([H])([H])[H])=O)c(OC([H])([H])[H])c([H])c(C([H])=O)c([H])c1[H]
Zagreb
64
Chi 3 C
0.9457
Chi 3 P
4.12433
Chi V 0
7.94239
Chi V 1
3.98715
Chi V 2
2.62179
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.59183
Mol Log P
1.433
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.244
Chi 3 Ch
0
Dipole X
1.79227
Dipole Y
-0.17979
Dipole Z
-0.00015
Iac Mean
1.48335
In Ch Ikey
PZSJOBKRSVRODF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.17279928.1727992128.173
Suppress
0
Tcm Name
柴胡(北柴胡)
Admet Bbb
-0.57
Chi V 3 C
0.2974
Chi V 3 P
1.57745
Es Sum D O
21.133
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
35.6005
Jurs Rasa
0.66788
Jurs Rncg
0.27039
Jurs Rncs
4.92518
Jurs Rpcg
0.36706
Jurs Rpcs
3.36895
Jurs Rpsa
0.33211
Jurs Sasa
363.8
Jurs Tasa
242.975
Jurs Tpsa
120.824
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.3325
Shadow Xz
32.5512
Shadow Yz
23.257
Shadow Nu
3.4446
Tcm Name2
CHAI HU
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8801.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.80127
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
9.808
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5601
Kappa 2 Am
4.64248
Kappa 3 Am
2.7438
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
2
Es Count T N
0
Es Sum Aa Ch
4.572
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.146
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.694
Es Sum Dss C
-0.429
Es Sum S Ch3
2.74
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
23.6084
Jurs Dpsa 3
48.3166
Jurs Fnsa 1
0.46755
Jurs Fnsa 2
-0.59926
Jurs Fnsa 3
-0.09567
Jurs Fpsa 1
0.53244
Jurs Fpsa 2
0.38124
Jurs Fpsa 3
0.03715
Jurs Pnsa 1
170.096
Jurs Pnsa 2
-218.008
Jurs Pnsa 3
-34.8012
Jurs Ppsa 1
193.704
Jurs Ppsa 3
13.5154
Jurs Wnsa 1
61.8807
Jurs Wnsa 2
-79.3112
Jurs Wnsa 3
-12.6607
Jurs Wpsa 1
70.4694
Jurs Wpsa 3
4.91689
Num Pi Bonds
0
Tcm Name En
Chinese Thorowax
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
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
1.34
Admet Ext Ppb
-1.72858
Drug Likeness
0.415
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.17153
Shadow Xyfrac
0.56957
Shadow Xzfrac
0.81732
Shadow Yzfrac
0.79586
Strain Energy
18.1
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
194.058
Molecular Sasa
373.022
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7127
Shadow Ylength
8.59405
Shadow Zlength
3.40029
Admet Bbb Level
3
Isomeric Smiles
CC(=O)OC1=C(C=C(C=C1)C=O)OC
Molecular Savol
330.902
Molecule Weight
194.2
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.03476
Admet Solubility
-1.982
Canonical Smiles
CC(=O)OC1=C(C=C(C=C1)C=O)OC
Herb Alias Names
Vanillin acetate881-68-54-Formyl-2-methoxyphenyl acetateAcetylvanillin4-Acetoxy-3-methoxybenzaldehydeVanillin, acetate4-O-AcetylvanillinO-AcetylvanillinBENZALDEHYDE, 4-(ACETYLOXY)-3-METHOXY-
Minimized Energy
0.85
Molecular Weight
212.070454.380
Molecular Volume
152.63
Molecular Weight
194.18194.184212.2 g/mol
Num Macro Chains
0
Molecular Formula
C10H12O5C31H50O2
Molecular Formula
C10H10O4C10H12O5
Molecular Formula
C10H10O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.109
Admet Ext Hepatotoxic
-9.64672
Admet Unknown Alog P98
0
Molecular Surface Area
209.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.22
Admet Ext Ppb Applicability#Md
9.2544
Fda Maximum Daily Dose (Fdamdd)
0.0970.831
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9249
Admet Ext Ppb Applicability#Mdpvalue
0.990716
Molecular Fractional Polar Surface Area
0.25
Admet Ext Hepatotoxic Applicability#Md
8.42548
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003464
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.737778
Quantitative Estimate Of Drug Likeness（Qed）
0.2950.648