Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46220
- Core Entity Id
- 89231
- Source Entity Count
- 1
- Preferred Name
- 10-formylfolate
- Name En
- Pubchem Id
- 135405023
- Smiles Canonical
- Nc1nc2ncc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
- Molecular Formula
- C20H19N7O7
- Molecular Weight
- 469.4080
- Inchikey
- UGWUWNVTCLDEOG-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.7930
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 217.2600
- Molecular Volume
- 344.3700
- Alogp
- -0.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-formylfolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-formylfolate
Role
preferred
Source
ETCM_v2
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
TCMBANKIN021004
Etcm Ingredient
10-formylfolate
Itcmdb Generated
ITX-INGREDIENT-A6D8B4F94DD6ITX-INGREDIENT-C11BF855B761
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1385
Jx
1.62444
Jy
1.72625
Bic
0.741
Cic
0.94896
Phi
7.34808
Sic
0.81347
Log D
-3.695
Sc 0
34
Sc 1
36
Sc 2
50
Alog P
-0.793
Chi 0
24.8277
Chi 1
16.1719
Chi 2
14.924
Pmi X
189.17
Energy
43.17
Sc 3 C
12
Sc 3 P
62
Smiles
C(O)(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(c1c([H])c([H])c(N(C([H])=O)C([H])([H])c2c([H])nc(N=C(N([H])[H])N([H])C3=O)c3n2)c([H])c1[H])=O)C(O[H])=O
Zagreb
172
37 Flag
37
Chi 3 C
2.6752
Chi 3 P
11.5474
Chi V 0
17.4646
Chi V 1
9.7651
Chi V 2
7.0616
C Count
20
Kappa 1
28.5694
Kappa 2
13.5168
Kappa 3
8.25806
N Count
7
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
112.025
Chi 3 Ch
0
Dipole X
-1.38744
Dipole Y
8.28954
Dipole Z
1.04476
Iac Mean
1.83259
Is Chiral
0
Tcm Name
沙棘
Chi V 3 C
0.83227
Chi V 3 P
4.65712
Es Sum D O
57.924
Es Sum T N
0
E Adj Equ
508.154
E Adj Mag
664.386
Hba Count
8
Hbd Count
3
Iac Total
97.1276
Jurs Rasa
0.34379
Jurs Rncg
0.08344
Jurs Rncs
4.5238
Jurs Rpcg
0.12689
Jurs Rpcs
0.85817
Jurs Rpsa
0.6562
Jurs Sasa
691.29
Jurs Tasa
237.662
Jurs Tpsa
453.628
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
127.053
Shadow Xz
76.7217
Shadow Yz
28.142
Shadow Nu
5.25014
V Adj Equ
388.93
V Adj Mag
444.235
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/10-formylfolate.mol2
Chi V 3 Ch
0
Dipole Mag
8.46953
Es Sum Aa N
8.202
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.874
Es Sum S Oh
17.882
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.0897
Kappa 2 Am
10.371
Kappa 3 Am
6.03393
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
5
Es Count T N
0
Es Sum Aa Ch
7.01
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.804
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.526
Es Sum Dss C
-3.928
Es Sum S Ch3
0
Es Sum S Nh2
5.472
Es Sum S Nh3
0
Es Sum Ss Nh
4.577
Es Sum Sss N
1.253
Jurs Dpsa 1
-345.424
Jurs Dpsa 3
139.597
Jurs Fnsa 1
0.74984
Jurs Fnsa 2
-2.98135
Jurs Fnsa 3
-0.17016
Jurs Fpsa 1
0.25015
Jurs Fpsa 2
0.54967
Jurs Fpsa 3
0.03178
Jurs Pnsa 1
518.357
Jurs Pnsa 2
-2060.97
Jurs Pnsa 3
-117.623
Jurs Ppsa 1
172.933
Jurs Ppsa 3
21.9744
Jurs Wnsa 1
358.335
Jurs Wnsa 2
-1424.73
Jurs Wnsa 3
-81.3116
Jurs Wpsa 1
119.547
Jurs Wpsa 3
15.1907
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
217.493
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.736
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.367
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
14
Num H Donors
5
Admet Alog P98
-0.793
Admet Ext Ppb
-21.6415
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
17
Organic Count
34
Rad Of Gyration
5.79026
Shadow Xyfrac
0.63203
Shadow Xzfrac
0.69385
Shadow Yzfrac
0.73498
Strain Energy
40.22
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
469.135
Molecular Sasa
675.974
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.0941
Shadow Ylength
8.34323
Shadow Zlength
4.58922
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Molecular Savol
603.209
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.8118
Admet Solubility
-2.766
Minimized Energy
2.95
Molecular Weight
469.130
Molecular Volume
344.37
Molecular Weight
469.408
Num Macro Chains
0
Molecular Formula
C20H19N7O7
Molecular Formula
C20H19N7O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
337.324
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.794
Admet Ext Hepatotoxic
2.22058
Admet Unknown Alog P98
0
Molecular Surface Area
458.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
14
Molecular Polar Surface Area
217.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.499
Admet Ext Ppb Applicability#Md
17.9189
Fda Maximum Daily Dose (Fdamdd)
0.618
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5137
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
10.7633
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012802
Quantitative Estimate Of Drug Likeness（Qed）
0.207