Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47235
- Core Entity Id
- 90246
- Source Entity Count
- 1
- Preferred Name
- Ascorbicacid
- Name En
- Pubchem Id
- 54670067
- Smiles Canonical
- O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
- Molecular Formula
- C6H8O6
- Molecular Weight
- 176.1240
- Inchikey
- CIWBSHSKHKDKBQ-JLAZNSOCSA-N
- Inchi
- InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.7090
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 107.2200
- Molecular Volume
- 128.2800
- Alogp
- -1.7090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ascorbic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ascorbic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ascorbicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
醋柳果;白果;云南山楂;山楂;枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU LIU GUO;BAI GUO;YUN NAN SHAN ZHA;SHAN ZHA;GOU QI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit;Ginkgo Nut ;Yunnan Hawthorn;Chinese Hawthorn;Chinese WoIfberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ascorbic acid醋柳果;白果;云南山楂;山楂;枸杞子CU LIU GUO;BAI GUO;YUN NAN SHAN ZHA;SHAN ZHA;GOU QI ZISeabuckthorn Fruit;Ginkgo Nut ;Yunnan Hawthorn;Chinese Hawthorn;Chinese WoIfberry Fruit
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024544TCMBANKIN050876
Etcm Ingredient
Ascorbic acid
Itcmdb Generated
ITX-INGREDIENT-030DBABF6C85ITX-INGREDIENT-30D0AC7C43FDITX-INGREDIENT-D5671A8F8EAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.61088
Jy
2.85645
Bic
0.89781
Cic
0.16666
Phi
2.55413
Sic
0.9535
Log D
-2.411
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
-1.709
Chi 0
9.30096
Chi 1
5.57458
Chi 2
4.9806
Pmi X
47.154847.1576
Energy
20.1520.16
Sc 3 C
5
Sc 3 P
22
Smiles
C1(O[H])=C(O[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])C([H])([H])O[H]C1(O[H])=C(O[H])C(=O)O[C@]1([H])[C@]([H])(C([H])([H])O[H])O[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.99238
Chi 3 P
4.42106
Chi V 0
5.96715
Chi V 1
3.19584
Chi V 2
2.30967
C Count
6
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
1.8595
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.458
Chi 3 Ch
0
Dipole X
-2.71636-2.71637
Dipole Y
3.225973.22673
Dipole Z
-2.43941-2.4398
Iac Mean
1.57095
Is Chiral
0
Suppress
0
Tcm Name
大枣醋柳果;白果;云南山楂;山楂;枸杞子
Chi V 3 C
0.33556
Chi V 3 P
1.476
Es Sum D O
10.532
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
2
Hbd Count
4
Iac Total
31.419
Jurs Rasa
0.20931
Jurs Rncg
0.19198
Jurs Rncs
9.50346
Jurs Rpcg
0.34058
Jurs Rpcs
2.79682
Jurs Rpsa
0.79068
Jurs Sasa
319.622
Jurs Tasa
66.9027
Jurs Tpsa
252.719
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
42.516142.5544
Shadow Xz
33.46333.5029
Shadow Yz
25.08825.0902
Shadow Nu
1.862451.86264
Tcm Name2
CU LIU GUO;BAI GUO;YUN NAN SHAN ZHA;SHAN ZHA;GOU QI ZI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/ascorbic acid.mol2/TCM_database/2003_3d_all/664.mol2
Reference
2, 658, 660, 2565, 3408, 3771, 3785, 3850, 4154, 4289, 4376, 4379, 5247, 5307, 5483, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
4.872174.87248
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
35.045
Es Sum Ss O
4.315
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.2992
Kappa 2 Am
3.29593
Kappa 3 Am
1.54803
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
-2.779
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
-169.393
Jurs Dpsa 3
93.8806
Jurs Fnsa 1
0.76498
Jurs Fnsa 2
-1.56801
Jurs Fnsa 3
-0.26348
Jurs Fpsa 1
0.23501
Jurs Fpsa 2
0.22019
Jurs Fpsa 3
0.03024
Jurs Pnsa 1
244.508
Jurs Pnsa 2
-501.168
Jurs Pnsa 3
-84.2137
Jurs Ppsa 1
75.1146
Jurs Ppsa 3
9.66687
Jurs Wnsa 1
78.15
Jurs Wnsa 2
-160.184
Jurs Wnsa 3
-26.9166
Jurs Wpsa 1
24.0083
Jurs Wpsa 3
3.08974
Num Pi Bonds
0
Tcm Name En
Seabuckthorn Fruit;Ginkgo Nut ;Yunnan Hawthorn;Chinese Hawthorn;Chinese WoIfberry FruitZiziphus jujuba Mill.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.672
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.777
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.709
Admet Ext Ppb
-13.991
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
3
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 Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
1.887191.88732
Shadow Xyfrac
0.563980.56449
Shadow Xzfrac
0.619460.62018
Shadow Yzfrac
0.61988
Strain Energy
7.037.05
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
176.032
Molecular Sasa
309.081
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.030510.0309
Shadow Ylength
7.51537.51551
Shadow Zlength
5.385295.38562
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
272.489
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.18002
Admet Solubility
1.402
Minimized Energy
13.1113.12
Molecular Weight
176.030
Molecular Volume
128.28
Molecular Weight
176.124
Molecule Formula
C6H8O6
Num Macro Chains
0
Molecular Formula
C6H8O6
Molecular Formula
C6H8O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.08
Admet Ext Hepatotoxic
-14.7684
Admet Unknown Alog P98
0
Molecular Surface Area
165.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.619
Admet Ext Ppb Applicability#Md
13.4458
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6947
Admet Ext Ppb Applicability#Mdpvalue
0.00109
Molecular Fractional Polar Surface Area
0.647
Admet Ext Hepatotoxic Applicability#Md
7.85484
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000622
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.919994
Quantitative Estimate Of Drug Likeness（Qed）
0.412