Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51411
- Core Entity Id
- 94422
- Source Entity Count
- 1
- Preferred Name
- Liriodenine
- Name En
- Pubchem Id
- 10144
- Smiles Canonical
- C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53
- Molecular Formula
- C17H9NO3
- Molecular Weight
- 275.2580
- Inchikey
- MUMCCPUVOAUBAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.8770
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 48.4200
- Molecular Volume
- 193.4500
- Alogp
- 2.8770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liriodenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Liriodenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
黄缅桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG MIAN GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champac Michelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄缅桂HUANG MIAN GUIChampac Michelia
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN038898
Itcmdb Generated
ITX-INGREDIENT-16C03C059BAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.01565
Jy
2.08647
Bic
0.73387
Cic
0.64332
Phi
1.99045
Sic
0.85353
Log D
2.877
Sc 0
21
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
2.877
Chi 0
13.9743
Chi 1
10.3433
Chi 2
9.57136
Pmi X
186.127
Energy
51.65
Sc 3 C
9
Sc 3 P
59
Zagreb
126
37 Flag
37
Chi 3 C
1.29233
Chi 3 P
9.13323
Chi V 0
10.9205
Chi V 1
6.69823
Chi V 2
5.11773
C Count
17
Kappa 1
13.44
Kappa 2
5
Kappa 3
1.86153
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.399
Chi 3 Ch
0
Dipole X
1.17749
Dipole Y
-1.54959
Dipole Z
-0.00032
Iac Mean
1.48118
Is Chiral
0
Suppress
0
Tcm Name
黄缅桂
Admet Bbb
0.001
Chi V 3 C
0.56956
Chi V 3 P
4.04445
Es Sum D O
12.66
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
44.4356
Jurs Rasa
0.75311
Jurs Rncg
0.21514
Jurs Rncs
5.44015
Jurs Rpcg
0.25713
Jurs Rpcs
1.92528
Jurs Rpsa
0.24688
Jurs Sasa
406.649
Jurs Tasa
306.255
Jurs Tpsa
100.394
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
74.4198
Shadow Xz
28.6788
Shadow Yz
28.237
Shadow Nu
3.06535
Tcm Name2
HUANG MIAN GUI
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/12917.mol2
Reference
6, 658, 660, 2177, 1521, 3083, 3944, 4686, 5381, 5457, 5505
Chi V 3 Ch
0
Dipole Mag
1.9462
Es Sum Aa N
4.296
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
11.175
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.138
Kappa 2 Am
3.75286
Kappa 3 Am
1.30517
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.029
Es Sum Aa Nh
0
Es Sum Aaa C
1.798
Es Sum Aas C
4.373
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.04
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-144.351
Jurs Dpsa 3
48.6204
Jurs Fnsa 1
0.67748
Jurs Fnsa 2
-0.99487
Jurs Fnsa 3
-0.08708
Jurs Fpsa 1
0.32251
Jurs Fpsa 2
0.26605
Jurs Fpsa 3
0.03248
Jurs Pnsa 1
275.5
Jurs Pnsa 2
-404.562
Jurs Pnsa 3
-35.4086
Jurs Ppsa 1
131.149
Jurs Ppsa 3
13.2118
Jurs Wnsa 1
112.032
Jurs Wnsa 2
-164.515
Jurs Wnsa 3
-14.3989
Jurs Wpsa 1
53.3315
Jurs Wpsa 3
5.37254
Num Pi Bonds
0
Tcm Name En
Champac Michelia
Admet Psa 2 D
46.422
Es Count Aa N
1
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
0.205
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.877
Admet Ext Ppb
6.14592
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
24
Organic Count
21
Rad Of Gyration
2.83842
Shadow Xyfrac
0.69811
Shadow Xzfrac
0.80922
Shadow Yzfrac
0.81196
Strain Energy
44.43
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
275.058
Molecular Sasa
432.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4228
Shadow Ylength
10.2277
Shadow Zlength
3.4002
Admet Bbb Level
1
Molecular Savol
389.083
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39486
Admet Solubility
-5.106
Minimized Energy
7.22
Molecular Volume
193.45
Molecular Weight
275.258
Num Macro Chains
0
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
69.7776
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.935
Admet Ext Hepatotoxic
3.14043
Admet Unknown Alog P98
0
Molecular Surface Area
239.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.42
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
12.9474
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3251
Admet Ext Ppb Applicability#Mdpvalue
0.006703
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
12.5642
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.4e-05