Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41445
- Core Entity Id
- 84456
- Source Entity Count
- 1
- Preferred Name
- pantoic acid
- Name En
- Pubchem Id
- 6323462
- Smiles Canonical
- CC(C)(CO)[C@H](O)C(=O)O
- Molecular Formula
- C6H12O4
- Molecular Weight
- 148.1570
- Inchikey
- OTOIIPJYVQJATP-SCSAIBSYSA-N
- Inchi
- InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3670
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 77.7600
- Molecular Volume
- 128.2800
- Alogp
- -0.3670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pantoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pantoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沙棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
sea-buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沙棘sea-buckthorn9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN004563
Etcm Ingredient
Pantoic acid
Itcmdb Generated
ITX-INGREDIENT-606A058204FDITX-INGREDIENT-D27F3DB5D46E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
3.97253
Jy
4.23768
Bic
0.85686
Cic
0.47548
Phi
2.95512
Sic
0.85686
Log D
-1.839
Sc 0
10
Sc 1
9
Sc 2
13
Alog P
-0.367
Chi 0
8.3618
Chi 1
4.41471
Chi 2
4.37482
Pmi X
40.1749
Energy
3.51
Sc 3 C
6
Sc 3 P
13
Smiles
C(O[H])(=O)[C@]([H])(C(C([H])([H])O[H])(C([H])([H])[H])C([H])([H])[H])O[H]
Zagreb
44
37 Flag
37
Chi 3 C
1.55047
Chi 3 P
3.14388
Chi V 0
6.03434
Chi V 1
2.93306
Chi V 2
2.88746
C Count
6
Kappa 1
10
Kappa 2
3.40828
Kappa 3
2.65088
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
34.008
Chi 3 Ch
0
Dipole X
-0.62208
Dipole Y
2.44767
Dipole Z
1.19122
Iac Mean
1.43537
Is Chiral
0
Tcm Name
沙棘
Admet Bbb
-1.529
Chi V 3 C
1.16773
Chi V 3 P
1.38165
Es Sum D O
10.143
Es Sum T N
0
E Adj Equ
73.3416
E Adj Mag
122.211
Hba Count
1
Hbd Count
2
Iac Total
31.5782
Jurs Rasa
0.41758
Jurs Rncg
0.26728
Jurs Rncs
11.6845
Jurs Rpcg
0.56553
Jurs Rpcs
3.68795
Jurs Rpsa
0.58241
Jurs Sasa
292.667
Jurs Tasa
122.212
Jurs Tpsa
170.455
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
36.5224
Shadow Xz
31.7184
Shadow Yz
25.5849
Shadow Nu
1.46242
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/pantoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
2.79232
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
25.772
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.55
Kappa 2 Am
3.09437
Kappa 3 Am
2.37054
Num Chains
5
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
-1.307
Es Sum S Ch3
2.955
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.828
Jurs Dpsa 3
66.0178
Jurs Fnsa 1
0.87043
Jurs Fnsa 2
-1.28857
Jurs Fnsa 3
-0.21045
Jurs Fpsa 1
0.12956
Jurs Fpsa 2
0.06595
Jurs Fpsa 3
0.01513
Jurs Pnsa 1
254.747
Jurs Pnsa 2
-377.121
Jurs Pnsa 3
-61.589
Jurs Ppsa 1
37.9196
Jurs Ppsa 3
4.42878
Jurs Wnsa 1
74.5562
Jurs Wnsa 2
-110.371
Jurs Wnsa 3
-18.0251
Jurs Wpsa 1
11.0978
Jurs Wpsa 3
1.29616
Num Pi Bonds
0
Tcm Name En
sea-buckthorn
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.347
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.503
Es Sum Sss Nh
0
Es Sum Ssss C
-0.967
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-0.367
Admet Ext Ppb
-5.84478
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
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
1.76258
Shadow Xyfrac
0.68023
Shadow Xzfrac
0.6279
Shadow Yzfrac
0.69687
Strain Energy
2.69
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
148.074
Molecular Sasa
301.173
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.59497
Shadow Ylength
6.2468
Shadow Zlength
5.8772
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
3
Molecular Savol
261.291
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.9492
Admet Solubility
0.879
Minimized Energy
0.82
Molecular Weight
148.070
Molecular Volume
128.28
Molecular Weight
148.157
Num Macro Chains
0
Molecular Formula
C6H12O4
Molecular Formula
C6H12O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.576
Admet Ext Hepatotoxic
-6.7309
Admet Unknown Alog P98
0
Molecular Surface Area
180.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.498
Admet Ext Ppb Applicability#Md
9.83248
Fda Maximum Daily Dose (Fdamdd)
0.098
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.002
Admet Ext Ppb Applicability#Mdpvalue
0.938192
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
6.39127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022054
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999792
Quantitative Estimate Of Drug Likeness（Qed）
0.443