Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 6Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10782
- Core Entity Id
- 15148
- Source Entity Count
- 1
- Preferred Name
- Anethole
- Name En
- Pubchem Id
- 10080713
- Smiles Canonical
- C/C=C/c1ccc(OC)cc1
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- RUVINXPYWBROJD-ONEGZZNKSA-N
- Inchi
- InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
- Isomeric Smiles
- C/C=C/C1=CC=C(C=C1)OC
- Cas Id
- 104-46-1
- Ob Score
- 32.4923
- Mol Logp
- 2.7283
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6260
- Polar Surface Area
- 9.2300
- Molecular Volume
- 129.6500
- Alogp
- 2.7670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans Anethole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anethole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anethole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anethole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans Anethole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-anethole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-anethole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anethole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛; 丁香; 茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北细辛 Asarum heterotropoides; Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin); Eugenia caryopyhllata; Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Anethole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Anethole
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Anethole
Role
alias
Source
HERB_v2
Preferred
No
Name
104-46-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-46-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4180-23-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4180-23-8
Role
alias
Source
HERB_v2
Preferred
No
Name
ANETHOLE
Role
alias
Source
HERB_v2
Preferred
No
Name
ANETHOLE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anethol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anethol
Role
alias
Source
HERB_v2
Preferred
No
Name
Anise camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anise camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoestragole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoestragole
Role
alias
Source
HERB_v2
Preferred
No
Name
Monasirup
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monasirup
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Propenylanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Propenylanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
p-propenyl-anisole
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Anethole
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Anethole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
1.解表药(28-28); 17.温里药(11-13); 4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal; interior-warming medicinal; dampness-resolving 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
1.发散风寒药(16-16); 3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing; water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans AnetholeTrans-anethole细辛; 丁香; 茵陈胡荽北细辛 Asarum heterotropoides; Artemisia capillariesCoriandrum sativum L.Wild ginger (xi xin); Eugenia caryopyhllata; Virgate wormwood herb(E)-Anethole104-46-14180-23-8AnetholAnise camphorIsoestragoleMonasirupp-Propenylanisolep-propenyl-anisole1.解表药(28-28)1.解表药(28-28); 17.温里药(11-13); 4.利水渗湿药(27-27)exterior-releasing medicinalexterior-releasing medicinal; interior-warming medicinal; dampness-resolving medicinal1.发散风寒药(16-16)1.发散风寒药(16-16); 3.利水退黄药(5-5)wind-cold-dispersingwind-cold-dispersing; water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
104-46-125679-28-1
Hit
C0905
Herb
HBIN016080HBIN046713
Npass
NPC259134NPC99886
Tcmid
11831186235402438231574327053341242623
Tcmsp
MOL000475MOL002380
Sym Map
SMIT00050SMIT01794SMIT04634SMIT19347SMIT27228
Tcm Id
11292176192155043156196791
Pub Chem
10080713637563
Tcmbank
TCMBANKIN024210TCMBANKIN052328
Itcmdb Generated
ITX-INGREDIENT-315A2C9214BFITX-INGREDIENT-8F0387D8B7EEITX-INGREDIENT-DD0FA412C716
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.77361
Jy
2.84048
Bic
0.69931
Cic
0.72727
Phi
2.87136
Sic
0.78977
Log D
2.767
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredientsQC ingredients
Alog P
2.767
Chi 0
8.10444
Chi 1
5.3637
Chi 2
4.08367
In Ch I
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
Mol Wt
148.205
Pmi X
14.377614.3778
Cas Id
104-46-125679-28-1
Energy
12.9812.99
Sc 3 C
2
Sc 3 P
15
Smiles
C([H])([H])([H])Oc1c([H])c([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c1[H]c1([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c([H])c(OC([H])([H])[H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.2406
Chi V 0
6.87234
Chi V 1
3.63309
Chi V 2
2.27315
C Count
10
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
2.84444
Mol Log P
2.728300000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
47.881
Chi 3 Ch
0
Dipole X
-0.28881.77012
Dipole Y
-0.688581.87722
Dipole Z
-0.00018-3e-05
Iac Mean
1.20883
In Ch Ikey
RUVINXPYWBROJD-ONEGZZNKSA-N
Is Chiral
0
Ob Score
32.49226632.492266;30.85673708
Suppress
0
Tcm Name
细辛; 丁香; 茵陈胡荽
Admet Bbb
0.56
Chi V 3 C
0.16426
Chi V 3 P
1.47491
Es Sum D O
0
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
27.8031
Jurs Rasa
0.926920.92725
Jurs Rncg
0.4751
Jurs Rncs
11.1993
Jurs Rpcg
0.63855
Jurs Rpcs
4.31834
Jurs Rpsa
0.072740.07307
Jurs Sasa
322.582324.031
Jurs Tasa
299.009300.459
Jurs Tpsa
23.5722
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.645747.6465
Shadow Xz
33.902133.9023
Shadow Yz
15.873315.8736
Shadow Nu
3.56191
Tcm Name2
北细辛 Asarum heterotropoides; Artemisia capillaries
V Adj Equ
82.7686
V Adj Mag
98.1075
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/anethole.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/anethole.mol2
Chi V 3 Ch
0
Dipole Mag
1.89931.89933
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
5.023
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.0208
Kappa 2 Am
3.93788
Kappa 3 Am
2.20444
Num Hdonors
0
Num Chains
2
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
7.96
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.103
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.07
Es Sum Dss C
0
Es Sum S Ch3
3.675
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.496
Jurs Dpsa 3
22.703522.7717
Jurs Fnsa 1
0.78160.78286
Jurs Fnsa 2
-0.57465-0.57558
Jurs Fnsa 3
-0.06038-0.06054
Jurs Fpsa 1
0.217130.21839
Jurs Fpsa 2
0.025370.02551
Jurs Fpsa 3
0.009840.00989
Jurs Pnsa 1
252.539253.264
Jurs Pnsa 2
-185.668-186.201
Jurs Pnsa 3
-19.5264-19.5639
Jurs Ppsa 1
70.042670.7672
Jurs Ppsa 3
3.177153.20776
Jurs Wnsa 1
81.464482.0652
Jurs Wnsa 2
-59.8932-60.3349
Jurs Wnsa 3
-6.29886-6.33931
Jurs Wpsa 1
22.594422.9307
Jurs Wpsa 3
1.024891.03941
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Wild ginger (xi xin); Eugenia caryopyhllata; Virgate wormwood herb
Level1 Name
1.解表药(28-28)1.解表药(28-28); 17.温里药(11-13); 4.利水渗湿药(27-27)
Level2 Name
1.发散风寒药(16-16)1.发散风寒药(16-16); 3.利水退黄药(5-5)
Admet Psa 2 D
8.93
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
1
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
1
Num H Donors
0
Admet Alog P98
2.767
Admet Ext Ppb
1.71664
Drug Likeness
0.626
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.864111.86413
Shadow Xyfrac
0.64939
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.7706
Strain Energy
14.2614.27
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
148.089
Molecular Sasa
346.431
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1108
Shadow Ylength
6.058196.05832
Shadow Zlength
3.400073.40008
Level1 Name En
exterior-releasing medicinalexterior-releasing medicinal; interior-warming medicinal; dampness-resolving medicinal
Level2 Name En
wind-cold-dispersingwind-cold-dispersing; water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC=C(C=C1)OC
Molecular Savol
303.857
Molecule Weight
148.204148.22
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.33213
Admet Solubility
-3.128
Canonical Smiles
CC=CC1=CC=C(C=C1)OC
Herb Alias Names
trans-Anethole4180-23-8104-46-1(E)-Anetholep-PropenylanisoleAnise camphorIsoestragoleMonasirupAnethol
Minimized Energy
-1.28
Molecular Volume
129.65131.71
Molecular Weight
148.202
Molecule Formula
C10H12O
Num Macro Chains
0
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.933
Admet Ext Hepatotoxic
-8.45576
Admet Unknown Alog P98
0
Molecular Surface Area
179.15
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
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.065
Admet Ext Ppb Applicability#Md
9.41459
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6338
Admet Ext Ppb Applicability#Mdpvalue
0.983245
Molecular Fractional Polar Surface Area
0.051
Admet Ext Hepatotoxic Applicability#Md
9.15173
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006384
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.382078