Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42267
- Core Entity Id
- 85278
- Source Entity Count
- 1
- Preferred Name
- 5-methyltetrahydrofolate
- Name En
- Pubchem Id
- 135398561
- Smiles Canonical
- CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Molecular Formula
- C20H25N7O6
- Molecular Weight
- 459.4560
- Inchikey
- ZNOVTXRBGFNYRX-STQMWFEESA-N
- Inchi
- InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.7940
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 198.4800
- Molecular Volume
- 349.5100
- Alogp
- -0.7940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-methyltetrahydrofolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyltetrahydrofolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN007394
Etcm Ingredient
5-methyltetrahydrofolate
Itcmdb Generated
ITX-INGREDIENT-2219B6097040ITX-INGREDIENT-A071D0419A66
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.06667
Jx
1.49676
Jy
1.58593
Bic
0.74489
Cic
0.97771
Phi
7.24981
Sic
0.80617
Log D
-3.694
Sc 0
33
Sc 1
35
Sc 2
49
Alog P
-0.794
Chi 0
24.1206
Chi 1
15.6508
Chi 2
14.6343
Pmi X
181.838
Energy
59.82
Sc 3 C
12
Sc 3 P
61
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])([H])[H])c([H])c1[H])=O)C(O[H])=O
Zagreb
168
37 Flag
37
Chi 3 C
2.67601
Chi 3 P
11.3136
Chi V 0
17.7917
Chi V 1
10.1127
Chi V 2
7.54896
C Count
20
Kappa 1
27.5853
Kappa 2
12.808
Kappa 3
7.73985
N Count
7
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
116.346
Chi 3 Ch
0
Dipole X
0.71164
Dipole Y
-3.07538
Dipole Z
0.85906
Iac Mean
1.75977
Is Chiral
0
Tcm Name
沙棘
Chi V 3 C
0.92259
Chi V 3 P
5.25799
Es Sum D O
46.472
Es Sum T N
0
E Adj Equ
492.669
E Adj Mag
648.242
Hba Count
5
Hbd Count
5
Iac Total
102.067
Jurs Rasa
0.42415
Jurs Rncg
0.08728
Jurs Rncs
4.73222
Jurs Rpcg
0.16041
Jurs Rpcs
1.20104
Jurs Rpsa
0.57584
Jurs Sasa
687.308
Jurs Tasa
291.522
Jurs Tpsa
395.786
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
124.701
Shadow Xz
78.2214
Shadow Yz
28.5806
Shadow Nu
5.43358
V Adj Equ
374.836
V Adj Mag
429.05
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-methyltetrahydrofolate.mol2
Chi V 3 Ch
0
Dipole Mag
3.27144
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.1
Es Sum S Oh
17.889
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6881
Kappa 2 Am
10.0998
Kappa 3 Am
5.83935
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
4
Es Count T N
0
Es Sum Aa Ch
6.397
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.957
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.533
Es Sum S Ch3
1.787
Es Sum S Nh2
5.58
Es Sum S Nh3
0
Es Sum Ss Nh
11.143
Es Sum Sss N
1.814
Jurs Dpsa 1
-369.943
Jurs Dpsa 3
123.575
Jurs Fnsa 1
0.76912
Jurs Fnsa 2
-2.92334
Jurs Fnsa 3
-0.15726
Jurs Fpsa 1
0.23087
Jurs Fpsa 2
0.40131
Jurs Fpsa 3
0.02254
Jurs Pnsa 1
528.625
Jurs Pnsa 2
-2009.23
Jurs Pnsa 3
-108.082
Jurs Ppsa 1
158.683
Jurs Ppsa 3
15.4925
Jurs Wnsa 1
363.329
Jurs Wnsa 2
-1380.96
Jurs Wnsa 3
-74.2857
Jurs Wpsa 1
109.064
Jurs Wpsa 3
10.6481
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
203.29
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
0.422
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
13
Num H Donors
7
Admet Alog P98
-0.794
Admet Ext Ppb
-24.2799
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
1
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
25
Num Ring Bonds
17
Organic Count
33
Rad Of Gyration
5.69117
Shadow Xyfrac
0.60731
Shadow Xzfrac
0.72166
Shadow Yzfrac
0.75631
Strain Energy
37.68
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
459.187
Molecular Sasa
680.008
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.2682
Shadow Ylength
8.46087
Shadow Zlength
4.46633
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Molecular Savol
597.074
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.88304
Admet Solubility
-2.091
Minimized Energy
22.14
Molecular Weight
459.190
Molecular Volume
349.51
Molecular Weight
459.456
Num Macro Chains
0
Molecular Formula
C20H25N7O6
Molecular Formula
C20H25N7O6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
312.208
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.869
Admet Ext Hepatotoxic
-0.390075
Admet Unknown Alog P98
0
Molecular Surface Area
453.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
198.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
20.3258
Fda Maximum Daily Dose (Fdamdd)
0.223
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3614
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.437
Admet Ext Hepatotoxic Applicability#Md
11.0195
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000128
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005825
Quantitative Estimate Of Drug Likeness（Qed）
0.245