Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Meta-analysis: 12Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27571
- Core Entity Id
- 33830
- Source Entity Count
- 1
- Preferred Name
- Nifedipine
- Name En
- Pubchem Id
- 4485
- Smiles Canonical
- COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
- Molecular Formula
- C17H18N2O6
- Molecular Weight
- 346.3390
- Inchikey
- HYIMSNHJOBLJNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
- Isomeric Smiles
- CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1756
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5060
- Polar Surface Area
- 110.4500
- Molecular Volume
- 279.2000
- Alogp
- 1.7660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nifedipine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nifedipine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nifedipine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nifedipine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
罗布麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Apocynum venetum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21829-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21829-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adalat
Role
alias
Source
HERB_v2
Preferred
No
Name
Adalat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adalat CC
Role
alias
Source
HERB_v2
Preferred
No
Name
Adalat CC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citilat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citilat
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordipin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordipin
Role
alias
Source
HERB_v2
Preferred
No
Name
Corinfar
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corinfar
Role
alias
Source
HERB_v2
Preferred
No
Name
Fenihidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fenihidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Procardia
Role
alias
Source
HERB_v2
Preferred
No
Name
Procardia
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procardia XL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procardia XL
Role
alias
Source
HERB_v2
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
12.平抑肝阳药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
liver-yang calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罗布麻Apocynum venetum21829-25-4AdalatAdalat CCCitilatCordipinCorinfarFenihidineProcardiaProcardia XL12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal12.平抑肝阳药(7-7)liver-yang calming medicinal
Cross References
Trusted external identifiers retained for this final record.
Hit
C0248
Herb
HBIN036913
Npass
NPC190945
Tcm Id
1334013341
Pub Chem
4485
Tcmbank
TCMBANKIN044564
Etcm Ingredient
Nifedipine
Itcmdb Generated
ITX-INGREDIENT-22D006480398
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
2.68503
Jy
2.84142
Bic
0.72795
Cic
0.94039
Phi
5.57713
Sic
0.79749
Log D
1.766
Sc 0
25
Sc 1
26
Sc 2
37
Alog P
1.766
Chi 0
18.7233
Chi 1
11.8278
Chi 2
10.5496
In Ch I
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
Mol Wt
346.3390000000001
Pmi X
284.717
Energy
77.94
Sc 3 C
10
Sc 3 P
51
Smiles
c1([H])c([H])c([H])c([N+](=O)[O-])c(C2([H])C(C(OC([H])([H])[H])=O)=C(C([H])([H])[H])N([H])C(C([H])([H])[H])=C2C(=O)OC([H])([H])[H])c1[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.88164
Chi 3 P
8.77417
Chi V 0
14.2835
Chi V 1
7.41512
Chi V 2
5.43445
C Count
17
Kappa 1
21.3018
Kappa 2
9.27392
Kappa 3
4.46597
Mol Log P
2.1756
N Count
2
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.163
Chi 3 Ch
0
Dipole X
1.28829
Dipole Y
-3.26627
Dipole Z
-0.13127
Iac Mean
1.65753
In Ch Ikey
HYIMSNHJOBLJNT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
罗布麻
Admet Bbb
-1.319
Chi V 3 C
0.73499
Chi V 3 P
4.01543
Es Sum D O
47.571
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
4
Hbd Count
1
Iac Total
71.2741
Jurs Rasa
0.72115
Jurs Rncg
0.17053
Jurs Rncs
4.31219
Jurs Rpcg
0.35843
Jurs Rpcs
0.23519
Jurs Rpsa
0.27884
Jurs Sasa
502.377
Jurs Tasa
362.289
Jurs Tpsa
140.087
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
93.0141
Shadow Xz
46.3094
Shadow Yz
41.6979
Shadow Nu
2.3645
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/12.平抑肝阳药(7-7)/罗布麻/structure/3D/Nifedipine.mol2
Chi V 3 Ch
0
Dipole Mag
3.5136
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
0
Es Sum Ss O
9.655
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6557
Kappa 2 Am
7.47377
Kappa 3 Am
3.40837
Num Hdonors
1
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
5.968
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.019
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
-0.55
Es Sum Ds Ch
0
Es Sum Dss C
-0.185
Es Sum S Ch3
5.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.945
Es Sum Sss N
0
Jurs Dpsa 1
-156.165
Jurs Dpsa 3
63.8351
Jurs Fnsa 1
0.65542
Jurs Fnsa 2
-1.6538
Jurs Fnsa 3
-0.10515
Jurs Fpsa 1
0.34457
Jurs Fpsa 2
0.54913
Jurs Fpsa 3
0.02192
Jurs Pnsa 1
329.271
Jurs Pnsa 2
-830.827
Jurs Pnsa 3
-52.8208
Jurs Ppsa 1
173.106
Jurs Ppsa 3
11.0144
Jurs Wnsa 1
165.418
Jurs Wnsa 2
-417.388
Jurs Wnsa 3
-26.5359
Jurs Wpsa 1
86.9643
Jurs Wpsa 3
5.53335
Num Pi Bonds
0
Tcm Name En
Apocynum venetum
Level1 Name
12.平肝息风药(15-15)
Level2 Name
12.平抑肝阳药(7-7)
Admet Psa 2 D
108.095
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.97
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
1
Admet Alog P98
1.766
Admet Ext Ppb
17.1819
Drug Likeness
0.506
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
1
Es Count Ds Ch
0
Es Count Dss C
6
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
2.9251
Shadow Xyfrac
0.6175
Shadow Xzfrac
0.64835
Shadow Yzfrac
0.65455
Strain Energy
64.51
Es Count Ss Ch2
0
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
346.116
Molecular Sasa
531.713
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9957
Shadow Ylength
11.5906
Shadow Zlength
5.49616
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
liver-yang calming medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Molecular Savol
468.854
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34468
Admet Solubility
-3.46
Canonical Smiles
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Herb Alias Names
21829-25-4AdalatProcardiaProcardia XLAdalat CCFenihidineCitilatCordipinCorinfar
Minimized Energy
13.43
Molecular Weight
346.120
Molecular Volume
279.2
Molecular Weight
346.335
Num Macro Chains
0
Molecular Formula
C17H18N2O6
Molecular Formula
C17H18N2O6
Molecular Formula
C17H18N2O6
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
170.459
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.23
Admet Ext Hepatotoxic
-16.0889
Admet Unknown Alog P98
0
Molecular Surface Area
363.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
110.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.32
Admet Ext Ppb Applicability#Md
9.73008
Fda Maximum Daily Dose (Fdamdd)
0.843
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8944
Admet Ext Ppb Applicability#Mdpvalue
0.953735
Molecular Fractional Polar Surface Area
0.304
Admet Ext Hepatotoxic Applicability#Md
10.3725
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.037478
Quantitative Estimate Of Drug Likeness（Qed）
0.470