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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12446
- Core Entity Id
- 17003
- Source Entity Count
- 1
- Preferred Name
- Beta-hydroxypropiovanillone
- Name En
- Pubchem Id
- 75142
- Smiles Canonical
- COC1=C(C=CC(=C1)C(=O)CCO)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- NXCPMSUBVRGTSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(=O)CCO)O
- Cas Id
- 2196-18-1
- Ob Score
- 34.9540
- Mol Logp
- 0.9659
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7040
- Polar Surface Area
- 75.9800
- Molecular Volume
- 183.1600
- Alogp
- 0.8710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Hydroxypropiovanillone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-hydroxypropiovanillone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-hydroxypropiovanillone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.beta.-Hydroxypropiovanillone
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Hydroxypropiovanillone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2196-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2196-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXYPROPIOGUAIACONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXYPROPIOGUAIACONE
Role
alias
Source
HERB_v2
Preferred
No
Name
M22UI268J1
Role
alias
Source
HERB_v2
Preferred
No
Name
M22UI268J1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Omega-Hydroxypropioguaiacone
Role
alias
Source
HERB_v2
Preferred
No
Name
Omega-Hydroxypropioguaiacone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propiophenone, 3,4'-dihydroxy-3'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propiophenone, 3,4'-dihydroxy-3'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M22UI268J1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M22UI268J1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天仙果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN XIAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Erect Fig
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ω-Hydroxypropioguaiacone, beta-Hydroxypropiovanillone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Hydroxypropiovanillone1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2196-18-13-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one4-HYDROXYPROPIOGUAIACONEM22UI268J1Omega-HydroxypropioguaiaconePropiophenone, 3,4'-dihydroxy-3'-methoxy-UNII-M22UI268J13-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone天仙果TIAN XIAN GUOErect Figω-Hydroxypropioguaiacone, beta-Hydroxypropiovanillone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Cross References
Trusted external identifiers retained for this final record.
Cas
2196-18-1
Herb
HBIN018160HBIN008619HBIN008622HBIN049255
Npass
NPC50763
Tcmid
101793969839777
Tcmsp
MOL007570
Sym Map
SMIT08980
Pub Chem
75142
Tcmbank
TCMBANKIN043365TCMBANKIN061560
Itcmdb Generated
ITX-INGREDIENT-04DD0763C255
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32781
Jx
3.01431
Jy
3.20843
Bic
0.76998
Cic
0.67218
Phi
4.57184
Sic
0.83195
Log D
0.852
Sc 0
16
Sc 1
16
Sc 2
21
Type
Other ingredients
Alog P
0.871
Chi 0
12.1294
Chi 1
7.63375
Chi 2
6.19321
In Ch I
InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
Mol Wt
196.2019999999999
Pmi X
102.55
Cas Id
2196-18-1
Energy
14.78
Sc 3 C
5
Sc 3 P
27
Smiles
COC1=C(C=CC(=C1)C(=O)CCO)O
Zagreb
74
37 Flag
37
Chi 3 C
0.92815
Chi 3 P
5.29564
Chi V 0
9.18808
Chi V 1
4.72695
Chi V 2
3.12615
C Count
11
Kappa 1
14.0625
Kappa 2
6.66666
Kappa 3
3.49519
Mol Log P
0.9658999999999998
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.482
Chi 3 Ch
0
Dipole X
-0.31607
Dipole Y
0.92059
Dipole Z
-9e-05
Iac Mean
1.47467
In Ch Ikey
NXCPMSUBVRGTSE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.95434.95425096
Suppress
0
Tcm Name
天仙果
Admet Bbb
-1.1
Chi V 3 C
0.32925
Chi V 3 P
2.14064
Es Sum D O
11.539
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
3
Hbd Count
2
Iac Total
44.2404
Jurs Rasa
0.57928
Jurs Rncg
0.223
Jurs Rncs
11.9947
Jurs Rpcg
0.23376
Jurs Rpcs
1.58091
Jurs Rpsa
0.42071
Jurs Sasa
404.429
Jurs Tasa
234.28
Jurs Tpsa
170.148
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
66.2514
Shadow Xz
33.0473
Shadow Yz
28.0378
Shadow Nu
3.51618
Tcm Name2
TIAN XIAN GUO
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/10180.mol2
Reference
4657
Chi V 3 Ch
0
Dipole Mag
0.97334
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
18.287
Es Sum Ss O
9.823
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7979
Kappa 2 Am
5.71574
Kappa 3 Am
2.87127
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
2.825
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.52
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.237
Es Sum S Ch3
2.767
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
19.6915
Jurs Dpsa 3
71.8971
Jurs Fnsa 1
0.47565
Jurs Fnsa 2
-0.84441
Jurs Fnsa 3
-0.14976
Jurs Fpsa 1
0.52434
Jurs Fpsa 2
0.36979
Jurs Fpsa 3
0.02801
Jurs Pnsa 1
192.369
Jurs Pnsa 2
-341.503
Jurs Pnsa 3
-60.5653
Jurs Ppsa 1
212.06
Jurs Ppsa 3
11.3318
Jurs Wnsa 1
77.7993
Jurs Wnsa 2
-138.113
Jurs Wnsa 3
-24.4943
Jurs Wpsa 1
85.7631
Jurs Wpsa 3
4.58289
Num Pi Bonds
0
Tcm Name En
Erect Fig
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.194
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
5
Num H Donors
2
Admet Alog P98
0.871
Admet Ext Ppb
0.754699
Drug Likeness
0.704
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
14
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.28684
Shadow Xyfrac
0.54134
Shadow Xzfrac
0.81296
Shadow Yzfrac
0.80555
Strain Energy
17.26
Es Count Ss Ch2
2
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
226.084
Molecular Sasa
414.227
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9555
Shadow Ylength
10.2365
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C(=O)CCO)O
Molecular Savol
363.313
Molecule Weight
196.22
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.6837
Admet Solubility
-1.017
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)CCO)O
Herb Alias Names
2196-18-13-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-onePropiophenone, 3,4'-dihydroxy-3'-methoxy-1-Propanone, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-M22UI268J1Omega-Hydroxypropioguaiacone.beta.-HydroxypropiovanilloneUNII-M22UI268J14-HYDROXYPROPIOGUAIACONE
Minimized Energy
-2.48
Molecular Volume
183.16
Molecular Weight
196.2 g/mol226.226
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.291
Admet Ext Hepatotoxic
-0.57799
Admet Unknown Alog P98
0
Molecular Surface Area
247.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
10.5448
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5751
Admet Ext Ppb Applicability#Mdpvalue
0.715413
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
10.904
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008372