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: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47064
- Core Entity Id
- 90075
- Source Entity Count
- 1
- Preferred Name
- armexifolin
- Name En
- Pubchem Id
- 159099
- Smiles Canonical
- C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3010
- Inchikey
- QPXLDBMZJNDASA-PWXJCGIASA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3/t9-,11+,13-,15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6720
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- 213.0000
- Alogp
- 1.6720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
armexifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
armexifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刘寄奴Herba Artemisiae Anomalae8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN023979
Etcm Ingredient
armexifolin
Itcmdb Generated
ITX-INGREDIENT-57CA3A0AF77EITX-INGREDIENT-9837B25FE0B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57661
Jx
2.08287
Jy
2.15725
Bic
0.77018
Cic
0.67131
Phi
2.5979
Sic
0.84196
Log D
1.672
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
1.672
Chi 0
13.9472
Chi 1
8.85889
Chi 2
8.94323
Pmi X
111.424
Energy
34.69
Sc 3 C
12
Sc 3 P
50
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)O2)[C@]23[H])C3=C(C([H])([H])[H])C1=O
Zagreb
110
37 Flag
37
Chi 3 C
2.12158
Chi 3 P
8.32104
Chi V 0
11.2324
Chi V 1
6.68278
Chi V 2
6.09555
C Count
15
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.84319
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
68.903
Chi 3 Ch
0
Dipole X
-2.71259
Dipole Y
2.18713
Dipole Z
0.09101
Iac Mean
1.38075
Is Chiral
0
Tcm Name
刘寄奴
Admet Bbb
-0.655
Chi V 3 C
1.31754
Chi V 3 P
5.12018
Es Sum D O
23.669
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
51.0878
Jurs Rasa
0.63117
Jurs Rncg
0.25374
Jurs Rncs
10.1682
Jurs Rpcg
0.40342
Jurs Rpcs
3.60523
Jurs Rpsa
0.36882
Jurs Sasa
409.445
Jurs Tasa
258.433
Jurs Tpsa
151.012
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
68.235
Shadow Xz
39.4483
Shadow Yz
30.7721
Shadow Nu
1.93542
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/armexifolin.mol2
Chi V 3 Ch
0
Dipole Mag
3.48567
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
10.285
Es Sum Ss O
5.419
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7576
Kappa 2 Am
3.86907
Kappa 3 Am
1.53101
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.798
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.561
Es Sum S Ch3
3.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-270.326
Jurs Dpsa 3
61.2421
Jurs Fnsa 1
0.83011
Jurs Fnsa 2
-1.28153
Jurs Fnsa 3
-0.13472
Jurs Fpsa 1
0.16988
Jurs Fpsa 2
0.12168
Jurs Fpsa 3
0.01485
Jurs Pnsa 1
339.886
Jurs Pnsa 2
-524.716
Jurs Pnsa 3
-55.1603
Jurs Ppsa 1
69.5595
Jurs Ppsa 3
6.08187
Jurs Wnsa 1
139.165
Jurs Wnsa 2
-214.843
Jurs Wnsa 3
-22.5851
Jurs Wpsa 1
28.4808
Jurs Wpsa 3
2.49019
Num Pi Bonds
0
Tcm Name En
Herba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.691
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.132
Es Sum Sss Nh
0
Es Sum Ssss C
-0.455
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.672
Admet Ext Ppb
-0.199542
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
Es Count S Ch3
2
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
18
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.16376
Shadow Xyfrac
0.73868
Shadow Xzfrac
0.64012
Shadow Yzfrac
0.64474
Strain Energy
8.72
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.121
Molecular Sasa
413.433
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9212
Shadow Ylength
8.45813
Shadow Zlength
5.64278
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Molecular Savol
359.62
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32211
Admet Solubility
-3.101
Minimized Energy
25.97
Molecular Weight
262.120
Molecular Volume
213
Molecular Weight
262.301
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.21
Admet Ext Hepatotoxic
-5.6741
Admet Unknown Alog P98
0
Molecular Surface Area
263.94
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.27
Admet Ext Ppb Applicability#Md
11.4011
Fda Maximum Daily Dose (Fdamdd)
0.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.79452
Admet Ext Ppb Applicability#Mdpvalue
0.289995
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.366
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.469655
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.038107
Quantitative Estimate Of Drug Likeness（Qed）
0.533