Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 4Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54509
- Core Entity Id
- 97520
- Source Entity Count
- 1
- Preferred Name
- Alpha-Asarone
- Name En
- Pubchem Id
- 636822
- Smiles Canonical
- C/C=C/c1cc(OC)c(OC)cc1OC
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.2540
- Inchikey
- RKFAZBXYICVSKP-AATRIKPKSA-N
- Inchi
- InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7340
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 27.6900
- Molecular Volume
- 178.7000
- Alogp
- 2.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Asarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alpha-Asarone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-asarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛;南鹤虱;鹤虱风;石菖蒲;白菖;石菖蒲叶;辽细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN HE SHI;HE SHI FENG;SHI CHANG PU;BAI CHANG;SHI CHANG PU YE;LIAO XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin);Wild Carrot Fruit ;Wild Carrot ;GrassIeaf SweetfIag ;Drug SweetfIag;GrassIeaf SweetfIag Leaf; Manchurian Wildginger
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.
细辛;南鹤虱;鹤虱风;石菖蒲;白菖;石菖蒲叶;辽细辛NAN HE SHI;HE SHI FENG;SHI CHANG PU;BAI CHANG;SHI CHANG PU YE;LIAO XI XINWild ginger (xi xin);Wild Carrot Fruit ;Wild Carrot ;GrassIeaf SweetfIag ;Drug SweetfIag;GrassIeaf SweetfIag Leaf; Manchurian Wildginger1.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
TCMBANKIN052321
Etcm Ingredient
Alpha-Asarone
Itcmdb Generated
ITX-INGREDIENT-485E3526A776ITX-INGREDIENT-C74936E26F56
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.82257
Jx
3.12935
Jy
3.3138
Bic
0.66446
Cic
1.08431
Phi
4.49139
Sic
0.72246
Log D
2.734
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.734
Chi 0
11.2591
Chi 1
7.26108
Chi 2
5.52514
Pmi X
87.5722
Energy
14.47
Sc 3 C
4
Sc 3 P
25
Smiles
c1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c(OC([H])([H])[H])c([H])c1OC([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
0.66666
Chi 3 P
4.77692
Chi V 0
9.53414
Chi V 1
4.69117
Chi V 2
2.94914
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.2256
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
60.807
Chi 3 Ch
0
Dipole X
0.83229
Dipole Y
1.30484
Dipole Z
0.00007
Iac Mean
1.34856
Is Chiral
0
Suppress
0
Tcm Name
细辛;南鹤虱;鹤虱风;石菖蒲;白菖;石菖蒲叶;辽细辛
Admet Bbb
0.267
Chi V 3 C
0.26011
Chi V 3 P
2.08211
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
41.8056
Jurs Rasa
0.88368
Jurs Rncg
0.27865
Jurs Rncs
2.74681
Jurs Rpcg
0.24771
Jurs Rpcs
1.61538
Jurs Rpsa
0.11631
Jurs Sasa
397.949
Jurs Tasa
351.662
Jurs Tpsa
46.2871
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.0852
Shadow Xz
31.2777
Shadow Yz
26.3681
Shadow Nu
3.27747
Tcm Name2
NAN HE SHI;HE SHI FENG;SHI CHANG PU;BAI CHANG;SHI CHANG PU YE;LIAO XI XIN
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛 Asarum heterotropoides/structure/alpha-asarone.mol2
Chi V 3 Ch
0
Dipole Mag
1.54768
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
15.644
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9123
Kappa 2 Am
5.6556
Kappa 3 Am
2.65467
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.7
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.108
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.907
Es Sum Dss C
0
Es Sum S Ch3
6.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
47.425
Jurs Dpsa 3
32.5737
Jurs Fnsa 1
0.44041
Jurs Fnsa 2
-0.55093
Jurs Fnsa 3
-0.05678
Jurs Fpsa 1
0.55958
Jurs Fpsa 2
0.24265
Jurs Fpsa 3
0.02508
Jurs Pnsa 1
175.262
Jurs Pnsa 2
-219.239
Jurs Pnsa 3
-22.592
Jurs Ppsa 1
222.687
Jurs Ppsa 3
9.98177
Jurs Wnsa 1
69.7454
Jurs Wnsa 2
-87.2462
Jurs Wnsa 3
-8.99047
Jurs Wpsa 1
88.6182
Jurs Wpsa 3
3.97224
Num Pi Bonds
0
Tcm Name En
Wild ginger (xi xin);Wild Carrot Fruit ;Wild Carrot ;GrassIeaf SweetfIag ;Drug SweetfIag;GrassIeaf SweetfIag Leaf; Manchurian Wildginger
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
26.79
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
3
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.734
Admet Ext Ppb
1.79837
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
4
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
6
Organic Count
15
Rad Of Gyration
2.00051
Shadow Xyfrac
0.59693
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80498
Strain Energy
15.75
Es Count Ss Ch2
0
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
208.11
Molecular Sasa
418.803
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1444
Shadow Ylength
9.63323
Shadow Zlength
3.40029
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Molecular Savol
365.494
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20021
Admet Solubility
-3.263
Minimized Energy
-1.28
Molecular Weight
208.110
Molecular Volume
178.7
Molecular Weight
208.254
Molecule Formula
C12H16O3
Num Macro Chains
0
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.153
Admet Ext Hepatotoxic
-5.36927
Admet Unknown Alog P98
0
Molecular Surface Area
249.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
27.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.082
Admet Ext Ppb Applicability#Md
9.51866
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7941
Admet Ext Ppb Applicability#Mdpvalue
0.976076
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
9.49622
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000044
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.232937
Quantitative Estimate Of Drug Likeness（Qed）
0.761