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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10195
- Core Entity Id
- 14495
- Source Entity Count
- 1
- Preferred Name
- Aloesone
- Name En
- Pubchem Id
- 5317700
- Smiles Canonical
- CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
- Molecular Formula
- C13H12O4
- Molecular Weight
- 232.2350
- Inchikey
- JHELBXAAAYUKCT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
- Isomeric Smiles
- CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
- Cas Id
- 40738-40-7
- Ob Score
- 59.7200
- Mol Logp
- 1.9385
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8590
- Polar Surface Area
- 63.6000
- Molecular Volume
- 181.1000
- Alogp
- 1.6270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloesone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aloesone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloesone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloesone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aloesone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetonyl-7-hydroxy-5-methyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-acetonyl-7-hydroxy-5-methyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-acetonyl-7-hydroxy-5-methyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-actonyl-7-hydroxy-5-methylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-actonyl-7-hydroxy-5-methylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
40738-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
40738-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-7-hydroxy-2-(2'oxopropyl)chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-7-hydroxy-2-(2'oxopropyl)chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5O7KO4M2YY
Role
alias
Source
itcmdb_public
Preferred
No
Name
5O7KO4M2YY
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:59878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:59878
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5O7KO4M2YY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5O7KO4M2YY
Role
alias
Source
itcmdb_public
Preferred
No
Name
aloesone
Role
alias
Source
TCMBank
Preferred
No
Name
好望角芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAO WANG JIAO LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape of Good Hope AIoe Dried Juice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one2-acetonyl-7-hydroxy-5-methyl-4-chromenone2-acetonyl-7-hydroxy-5-methyl-chromone2-actonyl-7-hydroxy-5-methylchromone40738-40-75-methyl-7-hydroxy-2-(2'oxopropyl)chromone5O7KO4M2YY7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-oneCHEBI:59878UNII-5O7KO4M2YY好望角芦荟HAO WANG JIAO LU HUICape of Good Hope AIoe Dried Juice
Cross References
Trusted external identifiers retained for this final record.
Cas
40738-40-7
Herb
HBIN015312
Npass
NPC14381
Tcmid
980
Tcmsp
MOL005054
Sym Map
SMIT06872
Pub Chem
5317700
Tcmbank
TCMBANKIN001316TCMBANKIN055044
Etcm Ingredient
Aloesone
Itcmdb Generated
ITX-INGREDIENT-64EF81DFAD7FITX-INGREDIENT-01AD0226A1B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.35059
Jy
2.45727
Bic
0.75351
Cic
0.63264
Phi
2.91526
Sic
0.84522
Log D
1.157
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
1.627
Chi 0
12.577
Chi 1
7.96923
Chi 2
7.83555
In Ch I
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
Mol Wt
232.235
Pmi X
73.6636
Cas Id
40738-40-7
Energy
24.96
Sc 3 C
7
Sc 3 P
32
Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
Zagreb
88
Chi 3 C
1.65022
Chi 3 P
5.48367
Chi V 0
9.61111
Chi V 1
5.22926
Chi V 2
4.09155
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
3.0625
Mol Log P
1.93852
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.504
Chi 3 Ch
0
Dipole X
-3.67064
Dipole Y
-2.76253
Dipole Z
0.00099
Iac Mean
1.43986
In Ch Ikey
JHELBXAAAYUKCT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
59.7259.7200276359.720028
Suppress
0
Tcm Name
好望角芦荟
Admet Bbb
-0.669
Chi V 3 C
0.62689
Chi V 3 P
2.48681
Es Sum D O
22.843
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
3
Hbd Count
1
Iac Total
41.7562
Jurs Rasa
0.65669
Jurs Rncg
0.26336
Jurs Rncs
13.8834
Jurs Rpcg
0.27652
Jurs Rpcs
2.0036
Jurs Rpsa
0.3433
Jurs Sasa
401.992
Jurs Tasa
263.988
Jurs Tpsa
138.004
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.3698
Shadow Xz
36.7279
Shadow Yz
20.8556
Shadow Nu
3.85063
Tcm Name2
HAO WANG JIAO LU HUI
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/335.mol2
Reference
729
Chi V 3 Ch
0
Dipole Mag
4.59402
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
9.445
Es Sum Ss O
5.434
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.698
Kappa 2 Am
4.23656
Kappa 3 Am
2.32516
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.886
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.447
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.327
Es Sum Dss C
0.045
Es Sum S Ch3
3.154
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.475
Jurs Dpsa 3
54.0061
Jurs Fnsa 1
0.7879
Jurs Fnsa 2
-1.07947
Jurs Fnsa 3
-0.11875
Jurs Fpsa 1
0.21209
Jurs Fpsa 2
0.14616
Jurs Fpsa 3
0.01559
Jurs Pnsa 1
316.734
Jurs Pnsa 2
-433.935
Jurs Pnsa 3
-47.736
Jurs Ppsa 1
85.2588
Jurs Ppsa 3
6.27014
Jurs Wnsa 1
127.325
Jurs Wnsa 2
-174.439
Jurs Wnsa 3
-19.1895
Jurs Wpsa 1
34.2734
Jurs Wpsa 3
2.52054
Num Pi Bonds
0
Tcm Name En
Cape of Good Hope AIoe Dried Juice
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.083
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
1
Admet Alog P98
1.627
Admet Ext Ppb
-5.83835
Drug Likeness
0.859
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
1
Es Count Dss C
3
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
12
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.67747
Shadow Xyfrac
0.65946
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.78611
Strain Energy
21.39
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
232.074
Molecular Sasa
404.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0936
Shadow Ylength
7.80208
Shadow Zlength
3.40037
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
Molecular Savol
358.666
Molecule Weight
232.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.3017
Admet Solubility
-2.46
Canonical Smiles
CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O
Herb Alias Names
40738-40-7UNII-5O7KO4M2YY5O7KO4M2YY2-Acetonyl-7-hydroxy-5-methyl-chromen-4-one2-actonyl-7-hydroxy-5-methylchromone7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one2-(2-Oxopropyl)-7-hydroxy-5-methyl-4H-1-benzopyran-4-one5-methyl-7-hydroxy-2-(2'oxopropyl)chromoneCHEBI:59878
Minimized Energy
3.57
Molecular Weight
232.070
Molecular Volume
181.1
Molecular Weight
232.23
Num Macro Chains
0
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Molecular Formula
C13H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.375
Admet Ext Hepatotoxic
-2.21407
Admet Unknown Alog P98
0
Molecular Surface Area
236.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
10.1183
Fda Maximum Daily Dose (Fdamdd)
0.636
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.106
Admet Ext Ppb Applicability#Mdpvalue
0.874142
Molecular Fractional Polar Surface Area
0.269
Admet Ext Hepatotoxic Applicability#Md
11.0116
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005972
Quantitative Estimate Of Drug Likeness（Qed）
0.859