Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 5Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17241
- Core Entity Id
- 22332
- Source Entity Count
- 1
- Preferred Name
- Otan
- Name En
- Pubchem Id
- 13180982
- Smiles Canonical
- CC(=O)C(O)O
- Molecular Formula
- C3H6O3
- Molecular Weight
- 90.0780
- Inchikey
- RXKJFZQQPQGTFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
- Isomeric Smiles
- C(C(=O)CO)O
- Cas Id
- Ob Score
- 58.6017
- Mol Logp
- -1.4599
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4350
- Polar Surface Area
- 57.5300
- Molecular Volume
- 70.3100
- Alogp
- -1.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroxyacetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroxyacetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroxyacetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Otan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Otan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Otan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydroxyacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dihydroxy-2-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxy-2-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxypropan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxypropan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxyacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxyacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
96-26-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
96-26-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Chromelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chromelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroxyacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroxyacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihyxal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihyxal
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxantin
Role
alias
Source
HERB_v2
Preferred
No
Name
Viticolor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viticolor
Role
alias
Source
HERB_v2
Preferred
No
Name
glycerone
Role
alias
Source
HERB_v2
Preferred
No
Name
glycerone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dihydroxyacetone1,3-Dihydroxy-2-propanone1,3-Dihydroxypropan-2-one1,3-dihydroxyacetone96-26-4ChromelinDihyxalOxantinViticolorglycerone
Cross References
Trusted external identifiers retained for this final record.
Cas
96-26-4
Herb
HBIN024007HBIN038396
Npass
NPC33200NPC82694
Tcmid
403255747
Tcmsp
MOL004462
Sym Map
SMIT06382
Pub Chem
13180982670
Tcmbank
TCMBANKIN027714TCMBANKIN055739
Etcm Ingredient
Dihydroxyacetone
Itcmdb Generated
ITX-INGREDIENT-52CD77DA290CITX-INGREDIENT-DBEB6DF8A713
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91829
Jx
2.78763
Jy
3.05355
Bic
0.74209
Cic
0.66666
Phi
2.61599
Sic
0.74209
Log D
-1.448
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
-1.448
Chi 0
4.99156
Chi 1
2.80806
Chi 2
1.92166
In Ch I
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Mol Wt
90.07799999999999
Pmi X
6.96587
Energy
1.92
Sc 3 C
1
Sc 3 P
4
Smiles
CC(=O)C(O)OO([H])C([H])([H])C(=O)C([H])([H])O[H]
Zagreb
20
Chi 3 C
0.28867
Chi 3 P
1.39384
Chi V 0
3.21688
Chi V 1
1.54368
Chi V 2
0.8549
Kappa 1
6
Kappa 2
3.2
Kappa 3
3
Mol Log P
-1.4599
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.599
Chi 3 Ch
0
Dipole X
0.00039
Dipole Y
-2.39269
Dipole Z
0.00061
Iac Mean
1.5
In Ch Ikey
RXKJFZQQPQGTFL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.6016710158.602
Suppress
0
Tcm Name
醋
Chi V 3 C
0.10206
Chi V 3 P
0.3527
Es Sum D O
9.68
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
2
Iac Total
18
Jurs Rasa
0.38291
Jurs Rncg
0.36258
Jurs Rncs
18.1038
Jurs Rpcg
0.46781
Jurs Rpcs
3.84162
Jurs Rpsa
0.61708
Jurs Sasa
223.29
Jurs Tasa
85.5003
Jurs Tpsa
137.79
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
26.9292
Shadow Xz
20.5743
Shadow Yz
13.0665
Shadow Nu
2.29638
Tcm Name2
CU; Vinegar CU Vinegar
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/2378.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.39268
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
15.65
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.59
Kappa 2 Am
2.80786
Kappa 3 Am
2.59
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.547
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-52.2897
Jurs Dpsa 3
59.5257
Jurs Fnsa 1
0.61708
Jurs Fnsa 2
-0.66116
Jurs Fnsa 3
-0.22385
Jurs Fpsa 1
0.38291
Jurs Fpsa 2
0.14972
Jurs Fpsa 3
0.04274
Jurs Pnsa 1
137.79
Jurs Pnsa 2
-147.629
Jurs Pnsa 3
-49.9821
Jurs Ppsa 1
85.5003
Jurs Ppsa 3
9.5436
Jurs Wnsa 1
30.7672
Jurs Wnsa 2
-32.9642
Jurs Wnsa 3
-11.1605
Jurs Wpsa 1
19.0914
Jurs Wpsa 3
2.13099
Num Pi Bonds
0
Tcm Name En
Vinegar
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.119
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
3
Num H Donors
2
Admet Alog P98
-1.448
Admet Ext Ppb
-9.60348
Drug Likeness
0.435
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
0
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.42069
Shadow Xyfrac
0.6574
Shadow Xzfrac
0.775
Shadow Yzfrac
0.73251
Strain Energy
2.08
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
90.0317
Molecular Sasa
243.237
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.8079
Shadow Ylength
5.24632
Shadow Zlength
3.40008
Admet Bbb Level
4
Isomeric Smiles
C(C(=O)CO)O
Molecular Savol
213.509
Molecule Weight
90.09
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45995
Admet Solubility
1.953
Canonical Smiles
C(C(=O)CO)O
Herb Alias Names
1,3-dihydroxyacetone96-26-41,3-Dihydroxypropan-2-one1,3-Dihydroxy-2-propanoneglyceroneChromelinViticolorDihyxalOxantin
Minimized Energy
-0.16
Molecular Weight
90.030
Molecular Volume
70.31
Molecular Weight
90.077990.08 g/mol
Num Macro Chains
0
Molecular Formula
C3H6O3
Molecular Formula
C3H6O3
Molecular Formula
C3H6O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.668
Admet Ext Hepatotoxic
-4.26044
Admet Unknown Alog P98
0
Molecular Surface Area
105.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.47
Admet Ext Ppb Applicability#Md
8.91141
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1073
Admet Ext Ppb Applicability#Mdpvalue
0.997811
Molecular Fractional Polar Surface Area
0.544
Admet Ext Hepatotoxic Applicability#Md
8.25005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0181
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.807736
Quantitative Estimate Of Drug Likeness（Qed）
0.435