Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12320
- Core Entity Id
- 16863
- Source Entity Count
- 1
- Preferred Name
- Beta-asarone
- Name En
- Pubchem Id
- 5281758
- Smiles Canonical
- C/C=C\c1cc(OC)c(OC)cc1OC
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.2570
- Inchikey
- RKFAZBXYICVSKP-WAYWQWQTSA-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
- C/C=C\C1=CC(=C(C=C1OC)OC)OC
- Cas Id
- 5273-86-9
- Ob Score
- 35.6120
- Mol Logp
- 2.7455
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7610
- Polar Surface Area
- 27.6900
- Molecular Volume
- 179.0400
- Alogp
- 2.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Asarone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-asarone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-asarone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Asarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白菖; 石菖蒲叶; 日本菖蒲; 欧细辛; 石菖蒲; 狭叶胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CHANG; SHI CHANG PU YE; RI BEN CHANG PU; OU XI XIN; SHI CHANG PU; XIA YE HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Drug SweetfIag; GrassIeaf SweetfIag Leaf ; Japanese Sweetflag* ; Asarabacca; GrassIeaf SweetfIag ; Matico Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-Asarone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Asarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5273-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5273-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-Asaron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-Asaron
Role
alias
Source
HERB_v2
Preferred
No
Name
IGA3MH6IUW
Role
alias
Source
itcmdb_public
Preferred
No
Name
IGA3MH6IUW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IGA3MH6IUW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IGA3MH6IUW
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2,4,5-Trimethoxy-1-propenylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2,4,5-Trimethoxy-1-propenylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Asarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Asarone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Isoasarone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Isoasarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Isoelemicin
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Isoelemicin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白菖; 石菖蒲叶; 日本菖蒲; 欧细辛; 石菖蒲; 狭叶胡椒BAI CHANG; SHI CHANG PU YE; RI BEN CHANG PU; OU XI XIN; SHI CHANG PU; XIA YE HU JIAODrug SweetfIag; GrassIeaf SweetfIag Leaf ; Japanese Sweetflag* ; Asarabacca; GrassIeaf SweetfIag ; Matico Pepper(Z)-Asarone5273-86-9Cis-AsaronIGA3MH6IUWUNII-IGA3MH6IUWcis-2,4,5-Trimethoxy-1-propenylbenzenecis-Asaronecis-Isoasaronecis-Isoelemicin
Cross References
Trusted external identifiers retained for this final record.
Cas
2883-98-95273-86-9
Hit
C0540
Herb
HBIN017978HBIN020817
Npass
NPC304208
Tcmid
18352315824898
Tcmsp
MOL002124
Sym Map
SMIT00143SMIT02337SMIT14390
Tcm Id
56176319659316533
Pub Chem
5281758
Tcmbank
TCMBANKIN055165TCMBANKIN059441
Itcmdb Generated
ITX-INGREDIENT-8146BA3514A2
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
Blood ingredients,Other ingredients
Alog P
2.734
Chi 0
11.2591
Chi 1
7.26108
Chi 2
5.52514
In Ch I
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-
Mol Wt
208.2569999999999
Pmi X
85.6308
Cas Id
5273-86-92883-98-9
Energy
29.75
Sc 3 C
4
Sc 3 P
25
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])/C([H])([H])[H])c(OC([H])([H])[H])c1[H]
Zagreb
68
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
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.2256
Mol Log P
2.745500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.807
Chi 3 Ch
0
Dipole X
1.48009
Dipole Y
-0.14171
Dipole Z
-0.00199
Iac Mean
1.34856
In Ch Ikey
RKFAZBXYICVSKP-WAYWQWQTSA-N
Is Chiral
0
Ob Score
35.61235.61229809
Suppress
0
Tcm Name
白菖; 石菖蒲叶; 日本菖蒲; 欧细辛; 石菖蒲; 狭叶胡椒
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
0.89348
Jurs Rncg
0.27865
Jurs Rncs
1.55254
Jurs Rpcg
0.24771
Jurs Rpcs
1.73503
Jurs Rpsa
0.10651
Jurs Sasa
386.285
Jurs Tasa
345.141
Jurs Tpsa
41.1441
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
63.8703
Shadow Xz
28.3692
Shadow Yz
25.2025
Shadow Nu
2.99485
Tcm Name2
BAI CHANG; SHI CHANG PU YE; RI BEN CHANG PU; OU XI XIN; SHI CHANG PU; XIA YE HU JIAO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/655.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.48686
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 Hdonors
0
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
52.3265
Jurs Dpsa 3
31.1642
Jurs Fnsa 1
0.43226
Jurs Fnsa 2
-0.54074
Jurs Fnsa 3
-0.05515
Jurs Fpsa 1
0.56773
Jurs Fpsa 2
0.24618
Jurs Fpsa 3
0.02553
Jurs Pnsa 1
166.979
Jurs Pnsa 2
-208.878
Jurs Pnsa 3
-21.3009
Jurs Ppsa 1
219.306
Jurs Ppsa 3
9.86335
Jurs Wnsa 1
64.5016
Jurs Wnsa 2
-80.6865
Jurs Wnsa 3
-8.22821
Jurs Wpsa 1
84.7146
Jurs Wpsa 3
3.81006
Num Pi Bonds
0
Tcm Name En
Drug SweetfIag; GrassIeaf SweetfIag Leaf ; Japanese Sweetflag* ; Asarabacca; GrassIeaf SweetfIag ; Matico Pepper
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
Drug Likeness
0.761
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
1.95797
Shadow Xyfrac
0.68269
Shadow Xzfrac
0.81196
Shadow Yzfrac
0.80676
Strain Energy
20.17
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
10.2292
Shadow Ylength
9.146
Shadow Zlength
3.41559
Admet Bbb Level
1
Isomeric Smiles
C/C=C\C1=CC(=C(C=C1OC)OC)OC
Molecular Savol
365.494
Molecule Weight
208.28
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
Canonical Smiles
CC=CC1=CC(=C(C=C1OC)OC)OC
Herb Alias Names
5273-86-9cis-Isoelemicincis-Isoasarone(Z)-Asaronecis-2,4,5-Trimethoxy-1-propenylbenzenecis-AsaroneIGA3MH6IUWUNII-IGA3MH6IUWCis-Asaron
Minimized Energy
9.58
Molecular Volume
179.04
Molecular Weight
208.254
Molecule Formula
C12H16O3
Num Macro Chains
0
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Num Rotatable Bonds
4
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
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