Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47824
- Core Entity Id
- 90835
- Source Entity Count
- 1
- Preferred Name
- isoimperaorin
- Name En
- Pubchem Id
- 162832854
- Smiles Canonical
- CC(C)=CCCOc1c2ccoc2cc2oc(=O)ccc12
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3070
- Inchikey
- VPKXKSQUKJKWGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O4/c1-11(2)4-3-8-20-17-12-5-6-16(18)21-15(12)10-14-13(17)7-9-19-14/h4-7,9-10H,3,8H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9730
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 48.6700
- Molecular Volume
- 226.7200
- Alogp
- 3.9730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
isoimperaorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoimperaorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草本植物羌活 Notopterygium incisum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
羌活草本植物羌活 Notopterygium incisumRhizoma et Radix Notopterygii1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026403
Etcm Ingredient
isoimperaorin
Itcmdb Generated
ITX-INGREDIENT-3417424EA2D2ITX-INGREDIENT-3BAAE5617775
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1066
Jx
1.88986
Jy
1.98708
Bic
0.82891
Cic
0.28571
Phi
3.72879
Sic
0.93495
Log D
3.973
Sc 0
21
Sc 1
23
Sc 2
32
Alog P
3.973
Chi 0
14.8196
Chi 1
10.1479
Chi 2
9.27485
Pmi X
220.083
Energy
49.48
Sc 3 C
7
Sc 3 P
42
Smiles
c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.4385
Chi 3 P
7.2956
Chi V 0
12.0113
Chi V 1
6.85196
Chi V 2
5.12295
C Count
17
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.67346
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
80.8
Chi 3 Ch
0
Dipole X
5.04573
Dipole Y
2.81245
Dipole Z
-0.00109
Iac Mean
1.38548
Is Chiral
0
Tcm Name
羌活
Admet Bbb
0.319
Chi V 3 C
0.65
Chi V 3 P
3.22554
Es Sum D O
11.358
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
51.2629
Jurs Rasa
0.76833
Jurs Rncg
0.22516
Jurs Rncs
2.55734
Jurs Rpcg
0.37779
Jurs Rpcs
3.64992
Jurs Rpsa
0.23166
Jurs Sasa
487.557
Jurs Tasa
374.607
Jurs Tpsa
112.95
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
83.5972
Shadow Xz
37.8744
Shadow Yz
31.1002
Shadow Nu
3.94273
Tcm Name2
草本植物羌活 Notopterygium incisum
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/草本植物羌活 Notopterygium incisum/structure/isoimperaorin.mol2
Chi V 3 Ch
0
Dipole Mag
5.77662
Es Sum Aa N
0
Es Sum Aa O
5.397
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.131
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7967
Kappa 2 Am
5.67561
Kappa 3 Am
2.81638
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.176
Es Sum Aa Nh
0
Es Sum Aaa C
1.53
Es Sum Aas C
1.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.248
Es Sum Dss C
0.875
Es Sum S Ch3
4.112
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-167.776
Jurs Dpsa 3
47.5358
Jurs Fnsa 1
0.67205
Jurs Fnsa 2
-1.0277
Jurs Fnsa 3
-0.08019
Jurs Fpsa 1
0.32794
Jurs Fpsa 2
0.25212
Jurs Fpsa 3
0.01731
Jurs Pnsa 1
327.667
Jurs Pnsa 2
-501.059
Jurs Pnsa 3
-39.0939
Jurs Ppsa 1
159.89
Jurs Ppsa 3
8.44194
Jurs Wnsa 1
159.756
Jurs Wnsa 2
-244.295
Jurs Wnsa 3
-19.0605
Jurs Wpsa 1
77.9557
Jurs Wpsa 3
4.11593
Num Pi Bonds
0
Tcm Name En
Rhizoma et Radix Notopterygii
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.715
Es Count Aa N
0
Es Count Aa O
1
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
1.387
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
3.973
Admet Ext Ppb
1.48665
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
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
16
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.46974
Shadow Xyfrac
0.55417
Shadow Xzfrac
0.83006
Shadow Yzfrac
0.81286
Strain Energy
23.7
Es Count Ss Ch2
2
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
284.105
Molecular Sasa
488.217
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4127
Shadow Ylength
11.2467
Shadow Zlength
3.40187
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Molecular Savol
432.02
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.90494
Admet Solubility
-5.192
Minimized Energy
25.78
Molecular Weight
284.100
Molecular Volume
226.72
Molecular Weight
284.307
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.785
Admet Ext Hepatotoxic
-2.25137
Admet Unknown Alog P98
0
Molecular Surface Area
290.39
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
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
13.3666
Fda Maximum Daily Dose (Fdamdd)
0.235
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9362
Admet Ext Ppb Applicability#Mdpvalue
0.001483
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
14.2745
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.408