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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46336
- Core Entity Id
- 89347
- Source Entity Count
- 1
- Preferred Name
- 5-formyltetrahydrofolate
- Name En
- Pubchem Id
- 135484651
- Smiles Canonical
- Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
- Molecular Formula
- C20H23N7O7
- Molecular Weight
- 473.4390
- Inchikey
- VVIAGPKUTFNRDU-OLZOCXBDSA-N
- Inchi
- InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.6130
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 215.5500
- Molecular Volume
- 347.8000
- Alogp
- -1.6130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-formyltetrahydrofolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-formyltetrahydrofolate
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
TCMBANKIN021397
Etcm Ingredient
5-formyltetrahydrofolate
Itcmdb Generated
ITX-INGREDIENT-BB1931E3FCCAITX-INGREDIENT-F2D23C5A4E0E
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1385
Jx
1.52678
Jy
1.62229
Bic
0.74924
Cic
0.94896
Phi
7.54973
Sic
0.81347
Log D
-4.514
Sc 0
34
Sc 1
36
Sc 2
50
Alog P
-1.613
Chi 0
24.8277
Chi 1
16.1888
Chi 2
14.8473
Pmi X
188.947
Energy
43.97
Sc 3 C
12
Sc 3 P
63
Smiles
C(O)(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(c1c([H])c([H])c(N([H])C([H])([H])[C@]2([H])C([H])([H])N([H])C(N=C(N([H])[H])N([H])C3=O)=C3N2C([H])=O)c([H])c1[H])=O)C(O[H])=O
Zagreb
172
37 Flag
37
Chi 3 C
2.61964
Chi 3 P
11.5342
Chi V 0
17.7773
Chi V 1
10.1594
Chi V 2
7.45073
C Count
20
Kappa 1
28.5694
Kappa 2
13.5168
Kappa 3
7.99798
N Count
7
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
116.545
Chi 3 Ch
0
Dipole X
-1.78174
Dipole Y
1.36975
Dipole Z
1.38293
Iac Mean
1.8016
Is Chiral
0
Tcm Name
沙棘
Chi V 3 C
0.86803
Chi V 3 P
5.12272
Es Sum D O
58.133
Es Sum T N
0
E Adj Equ
508.154
E Adj Mag
664.386
Hba Count
6
Hbd Count
5
Iac Total
102.691
Jurs Rasa
0.35762
Jurs Rncg
0.08154
Jurs Rncs
4.42126
Jurs Rpcg
0.13997
Jurs Rpcs
0.87899
Jurs Rpsa
0.64237
Jurs Sasa
687.514
Jurs Tasa
245.874
Jurs Tpsa
441.641
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
125.328
Shadow Xz
82.0584
Shadow Yz
30.1175
Shadow Nu
5.04367
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/5-formyltetrahydrofolate.mol2
Chi V 3 Ch
0
Dipole Mag
2.63881
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.989
Es Sum S Oh
17.882
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.3445
Kappa 2 Am
10.5441
Kappa 3 Am
5.94558
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
6.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.794
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.537
Es Sum Dss C
-3.494
Es Sum S Ch3
0
Es Sum S Nh2
5.533
Es Sum S Nh3
0
Es Sum Ss Nh
10.737
Es Sum Sss N
1.259
Jurs Dpsa 1
-342.615
Jurs Dpsa 3
134.783
Jurs Fnsa 1
0.74916
Jurs Fnsa 2
-3.04776
Jurs Fnsa 3
-0.16822
Jurs Fpsa 1
0.25083
Jurs Fpsa 2
0.49965
Jurs Fpsa 3
0.02782
Jurs Pnsa 1
515.065
Jurs Pnsa 2
-2095.38
Jurs Pnsa 3
-115.65
Jurs Ppsa 1
172.45
Jurs Ppsa 3
19.1325
Jurs Wnsa 1
354.114
Jurs Wnsa 2
-1440.6
Jurs Wnsa 3
-79.5114
Jurs Wpsa 1
118.562
Jurs Wpsa 3
13.1539
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
220.591
Es Count Aa N
0
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
-0.071
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.755
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
14
Num H Donors
7
Admet Alog P98
-1.613
Admet Ext Ppb
-25.7662
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
7
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
4
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
17
Organic Count
34
Rad Of Gyration
5.711
Shadow Xyfrac
0.61399
Shadow Xzfrac
0.70229
Shadow Yzfrac
0.74418
Strain Energy
35.43
Es Count Ss Ch2
4
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
473.166
Molecular Sasa
688.139
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.2759
Shadow Ylength
8.40831
Shadow Zlength
4.81313
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Molecular Savol
608.039
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.64597
Admet Solubility
-1.916
Minimized Energy
8.54
Molecular Weight
473.170
Molecular Volume
347.8
Molecular Weight
473.439
Num Macro Chains
0
Molecular Formula
C20H23N7O7
Molecular Formula
C20H23N7O7
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
339.047
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.159
Admet Ext Hepatotoxic
1.3783
Admet Unknown Alog P98
0
Molecular Surface Area
457.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
14
Molecular Polar Surface Area
215.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.492
Admet Ext Ppb Applicability#Md
18.4632
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6724
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.471
Admet Ext Hepatotoxic Applicability#Md
11.0196
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005823
Quantitative Estimate Of Drug Likeness（Qed）
0.200