Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45089
- Core Entity Id
- 88100
- Source Entity Count
- 1
- Preferred Name
- tetrahydrofolate
- Name En
- Pubchem Id
- 135398650
- Smiles Canonical
- Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
- Molecular Formula
- C19H23N7O6
- Molecular Weight
- 445.4290
- Inchikey
- MSTNYGQPCMXVAQ-RYUDHWBXSA-N
- Inchi
- InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.3300
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 207.2700
- Molecular Volume
- 330.9900
- Alogp
- -1.3300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
tetrahydrofolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tetrahydrofolate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN017280
Etcm Ingredient
tetrahydrofolate
Itcmdb Generated
ITX-INGREDIENT-9B7B39CCFE30ITX-INGREDIENT-E863A77EFCA6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92922
Jx
1.45911
Jy
1.54462
Bic
0.72411
Cic
1.07077
Phi
7.0195
Sic
0.78584
Log D
-4.23
Sc 0
32
Sc 1
34
Sc 2
47
Alog P
-1.33
Chi 0
23.2504
Chi 1
15.2233
Chi 2
14.2033
Pmi X
173.898
Energy
46.38
Sc 3 C
11
Sc 3 P
57
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)=C3N2[H])c([H])c1[H])=O)C(O[H])=O
Zagreb
162
37 Flag
37
Chi 3 C
2.54599
Chi 3 P
10.7783
Chi V 0
16.8445
Chi V 1
9.72239
Chi V 2
7.15188
C Count
19
Kappa 1
26.6021
Kappa 2
12.6301
Kappa 3
8.03324
N Count
7
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
111.051
Chi 3 Ch
0
Dipole X
0.90072
Dipole Y
-3.37233
Dipole Z
0.9052
Iac Mean
1.78292
Is Chiral
0
Tcm Name
沙棘
Chi V 3 C
0.81533
Chi V 3 P
4.75206
Es Sum D O
46.144
Es Sum T N
0
E Adj Equ
470.255
E Adj Mag
616.131
Hba Count
5
Hbd Count
6
Iac Total
98.061
Jurs Rasa
0.37635
Jurs Rncg
0.08721
Jurs Rncs
4.72862
Jurs Rpcg
0.16097
Jurs Rpcs
1.24417
Jurs Rpsa
0.62364
Jurs Sasa
679.614
Jurs Tasa
255.776
Jurs Tpsa
423.838
Num Atoms
32
Num Bonds
34
Num Rings
3
Shadow Xy
120.69
Shadow Xz
77.389
Shadow Yz
27.8009
Shadow Nu
5.39729
V Adj Equ
360.824
V Adj Mag
413.947
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/tetrahydrofolate.mol2
Chi V 3 Ch
0
Dipole Mag
3.606
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.029
Es Sum S Oh
17.848
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.7093
Kappa 2 Am
9.89126
Kappa 3 Am
6.03067
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
6.349
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.942
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.707
Es Sum S Ch3
0
Es Sum S Nh2
5.525
Es Sum S Nh3
0
Es Sum Ss Nh
14.076
Es Sum Sss N
0
Jurs Dpsa 1
-357.901
Jurs Dpsa 3
131.052
Jurs Fnsa 1
0.76331
Jurs Fnsa 2
-2.90345
Jurs Fnsa 3
-0.16995
Jurs Fpsa 1
0.23668
Jurs Fpsa 2
0.40996
Jurs Fpsa 3
0.02288
Jurs Pnsa 1
518.757
Jurs Pnsa 2
-1973.22
Jurs Pnsa 3
-115.497
Jurs Ppsa 1
160.856
Jurs Ppsa 3
15.5548
Jurs Wnsa 1
352.555
Jurs Wnsa 2
-1341.03
Jurs Wnsa 3
-78.4936
Jurs Wpsa 1
109.32
Jurs Wpsa 3
10.5712
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
212.748
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
0.372
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.418
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
8
Admet Alog P98
-1.33
Admet Ext Ppb
-26.0377
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
0
Es Count Dss C
7
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
5
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
17
Organic Count
32
Rad Of Gyration
5.76444
Shadow Xyfrac
0.59369
Shadow Xzfrac
0.71577
Shadow Yzfrac
0.73811
Strain Energy
37.74
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
445.171
Molecular Sasa
665.603
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.1568
Shadow Ylength
8.41528
Shadow Zlength
4.47572
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Molecular Savol
585.656
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.32214
Admet Solubility
-1.974
Minimized Energy
8.64
Molecular Weight
445.170
Molecular Volume
330.99
Molecular Weight
445.429
Num Macro Chains
0
Molecular Formula
C19H23N7O6
Molecular Formula
C19H23N7O6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
32
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
332.17
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.129
Admet Ext Hepatotoxic
0.206817
Admet Unknown Alog P98
0
Molecular Surface Area
426.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
9
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
207.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.499
Admet Ext Ppb Applicability#Md
19.6127
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0376
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.485
Admet Ext Hepatotoxic Applicability#Md
11.0851
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004712
Quantitative Estimate Of Drug Likeness（Qed）
0.244