Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 5Reference: 6Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46417
- Core Entity Id
- 89428
- Source Entity Count
- 1
- Preferred Name
- Eugenol
- Name En
- Pubchem Id
- 3314
- Smiles Canonical
- CC12CCC(CC1)C(C)(C)O2
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- RRAFCDWBNXTKKO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC=C)O
- Cas Id
- 97-53-0
- Ob Score
- Mol Logp
- 2.1293
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6930
- Polar Surface Area
- 29.4600
- Molecular Volume
- 138.2200
- Alogp
- 2.1470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Γ- Eucalyptol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(±)-Eucalyptol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eucalyptol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eucalyptol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桉叶;树脂半日花;美国夏腊梅;樟木;滨蒿;青果;大叶桉叶;白千层;高良姜;罗勒;紫穗槐;土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN YE;SHU ZHI BAN RI HUA;BIN HAO ;ZHANG MU ;MEI GUO XIA LA MEI;TU QIANG HUO ;QING GUO ;ZHANG MU;BIN HAO;TU QIANG HUO;ZI SUI HUAI;LUO LE;GAO LIANG JIANG;BAI QIAN CENG;DA YE AN YE;QING GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
北细辛 Asarum heterotropoides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EucaIyptus Leaf;Santonica ;Resinoid Citrus*;Camphortree;CaroIina AIIspice;Coronarious GingerIiIy;Olive;Camphortree;Santonica;Olive;Swamp Mahogany Leaf ;Lesser Galangal;Carolina Allspice;Indigobush Amorpha;Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-prop-2-enylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-4-prop-2-enylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allyl-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allyl-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
97-53-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
97-53-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Allylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Allylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Eugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Eugenol
Role
alias
Source
HERB_v2
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
Name
Eugenol 4-Allyl-2-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
eugenol 4-Allyl-2-methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桂枝;肉桂;艾叶;肉豆蔻;茵陈;川穹;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia;AI YE;Myristica fragrans;Virgate wormwood herb;CHUAN XIONG;Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-methoxy-4-(2-propenyl)-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-8 Eugenol(58)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北细辛
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Γ- Eucalyptol(±)-EucalyptolEucalyptol桉叶;树脂半日花;美国夏腊梅;樟木;滨蒿;青果;大叶桉叶;白千层;高良姜;罗勒;紫穗槐;土羌活细辛香薷AN YE;SHU ZHI BAN RI HUA;BIN HAO ;ZHANG MU ;MEI GUO XIA LA MEI;TU QIANG HUO ;QING GUO ;ZHANG MU;BIN HAO;TU QIANG HUO;ZI SUI HUAI;LUO LE;GAO LIANG JIANG;BAI QIAN CENG;DA YE AN YE;QING GUO北细辛 Asarum heterotropoidesEucaIyptus Leaf;Santonica ;Resinoid Citrus*;Camphortree;CaroIina AIIspice;Coronarious GingerIiIy;Olive;Camphortree;Santonica;Olive;Swamp Mahogany Leaf ;Lesser Galangal;Carolina Allspice;Indigobush Amorpha;Coronarious GingerlilyMosla chinensisWild ginger (xi xin)2-Methoxy-4-prop-2-enylphenol4-Allyl-2-methoxyphenol4-Allylguaiacol97-53-0AllylguaiacolCaryophyllic acidEugenic acidp-Allylguaiacolp-Eugenol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingEugenol 4-Allyl-2-Methoxyphenol桂枝;肉桂;艾叶;肉豆蔻;茵陈;川穹;丁香Artemisia scopariaCinnamomum cassia;AI YE;Myristica fragrans;Virgate wormwood herb;CHUAN XIONG;Eugenia caryopyhllata2-methoxy-4-(2-propenyl)-phenol2-8 Eugenol(58)北细辛
Cross References
Trusted external identifiers retained for this final record.
Cas
97-53-0
Hit
C0064
Herb
HBIN002101HBIN020642HBIN020643HBIN026012HBIN026067HBIN026068
Npass
NPC257124
Tcmid
389787520
Tcmsp
MOL000254
Sym Map
SMIT00023SMIT27639SMIT23886
Tcm Id
122111221212213122141221513860147071470814709147101471114712147131507115427154281542915430154311582516128161291796420004209352093622588225892432044525858
Pub Chem
3314
Tcmbank
TCMBANKIN021701TCMBANKIN044258TCMBANKIN044628TCMBANKIN055942TCMBANKIN059531TCMBANKIN061617TCMBANKIN051913TCMBANKIN052282
Etcm Ingredient
(±)-Eucalyptol2-8 Eugenol(58)
Itcmdb Generated
ITX-INGREDIENT-3F1A66095312ITX-INGREDIENT-70BB2BFC964DITX-INGREDIENT-8FFF493F7C34ITX-INGREDIENT-ABA45FB0C9E8ITX-INGREDIENT-B0B5EF36B7A4ITX-INGREDIENT-5063B005C305ITX-INGREDIENT-A18917191625ITX-INGREDIENT-00A1AA7AA6A9ITX-INGREDIENT-3CCA7784B493
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.663533.41829
Jx
2.173892.87974
Jy
2.240322.98558
Bic
0.742970.85457
Cic
0.166660.79589
Phi
1.386843.02348
Sic
0.769930.9535
Log D
2.1472.578
Sc 0
1112
Sc 1
12
Sc 2
1520
Type
Other ingredientsOther ingredients,QC ingredients
Alog P
2.1472.579
Chi 0
8.112888.97469
Chi 1
5.019385.77438
Chi 2
4.613365.75029
In Ch I
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Mol Wt
164.204
Pmi X
39.996240.852841.04
Cas Id
97-53-0
Energy
12.9713.9813.99
Sc 3 C
39
Sc 3 P
1824
Smiles
C([H])([H])(C([H])(C(O1)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C12C([H])([H])[H]C([H])([H])(C([H])([H])C(C([H])([H])C1([H])[H])(C([H])([H])[H])OC2(C([H])([H])[H])C([H])([H])[H])C12[H]CC1(C2CCC(O1)(CC2)C)Cc1(C([H])([H])C([H])=C([H])[H])c([H])c([H])c(O[H])c(OC([H])([H])[H])c1[H]
Zagreb
5464
37 Flag
37
Chi 3 C
0.606492.12159
Chi 3 P
3.692374.18026
Chi V 0
7.079077.81402
Chi V 1
3.744064.72052
Chi V 2
2.4994.92969
C Count
10
Kappa 1
10.08337.63888
Kappa 2
2.0254.88888
Kappa 3
1.111112.77777
Mol Log P
2.1293
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
45.85848.502
Chi 3 Ch
0
Dipole X
-0.826620.077090.13614
Dipole Y
-0.034220.042691.27122
Dipole Z
-0.173210.00010.20474
Iac Mean
1.124251.32501
In Ch Ikey
RRAFCDWBNXTKKO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.729216;59.95977656.2419020956.24260.62475549
Suppress
01
Tcm Name
桉叶;树脂半日花;美国夏腊梅;樟木;滨蒿;青果;大叶桉叶;白千层;高良姜;罗勒;紫穗槐;土羌活细辛香薷
Admet Bbb
0.1720.368
Chi V 3 C
0.241321.51357
Chi V 3 P
1.624173.53588
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313122.746
E Adj Mag
147.207212.877
Hba Count
1
Hbd Count
01
Iac Total
31.800332.6035
Jurs Rasa
0.798480.960950.96107
Jurs Rncg
0.338940.58929
Jurs Rncs
16.48756.94544
Jurs Rpcg
0.421350.499890.5001
Jurs Rpcs
02.84953
Jurs Rpsa
0.038920.039040.20151
Jurs Sasa
301.859302.825338.171
Jurs Tasa
270.026290.073291.039
Jurs Tpsa
11.786168.1449
Num Atoms
1112
Num Bonds
12
Num Rings
13
Shadow Xy
32.106532.508150.8722
Shadow Xz
29.454436.659336.8457
Shadow Yz
21.004528.711828.747
Shadow Nu
1.302091.321743.13474
Tcm Name2
AN YE;SHU ZHI BAN RI HUA;BIN HAO ;ZHANG MU ;MEI GUO XIA LA MEI;TU QIANG HUO ;QING GUO ;ZHANG MU;BIN HAO;TU QIANG HUO;ZI SUI HUAI;LUO LE;GAO LIANG JIANG;BAI QIAN CENG;DA YE AN YE;QING GUO北细辛 Asarum heterotropoides
V Adj Equ
86.951893.6032
V Adj Mag
110.039
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/eugenol.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/eucalyptol.mol2/TCM_database/2003_3d_all/2957.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.22290.222941.51634
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
09.252
Es Sum Ss O
4.9476.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.600938.97191
Kappa 2 Am
2.007034.04393
Kappa 3 Am
1.099282.18075
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
13
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
05.271
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
01.763
Es Sum Aas N
0
Es Sum D Ch2
03.63
Es Sum Dds N
0
Es Sum Ds Ch
01.811
Es Sum Dss C
0
Es Sum S Ch3
1.5346.756
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.628-301.859-302.825
Jurs Dpsa 3
14.316414.375240.2006
Jurs Fnsa 1
0.770021
Jurs Fnsa 2
-0.62627-0.8137
Jurs Fnsa 3
-0.04743-0.04748-0.10666
Jurs Fpsa 1
00.22997
Jurs Fpsa 2
00.05719
Jurs Fpsa 3
00.01221
Jurs Pnsa 1
260.4301.859302.825
Jurs Pnsa 2
-189.044-189.649-275.168
Jurs Pnsa 3
-14.3164-14.3752-36.0692
Jurs Ppsa 1
077.7714
Jurs Ppsa 3
04.1314
Jurs Wnsa 1
88.059791.118991.7031
Jurs Wnsa 2
-57.0645-57.4304-93.0541
Jurs Wnsa 3
-12.1976-4.32153-4.35318
Jurs Wpsa 1
026.3001
Jurs Wpsa 3
01.39712
Num Pi Bonds
0
Tcm Name En
EucaIyptus Leaf;Santonica ;Resinoid Citrus*;Camphortree;CaroIina AIIspice;Coronarious GingerIiIy;Olive;Camphortree;Santonica;Olive;Swamp Mahogany Leaf ;Lesser Galangal;Carolina Allspice;Indigobush Amorpha;Coronarious GingerlilyMosla chinensisWild ginger (xi xin)
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
29.7458.93
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
01
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.7885.314
Es Sum Ss Nh2
0
Es Sum Sss Ch
00.823
Es Sum Sss Nh
0
Es Sum Ssss C
00.378
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
01
Admet Alog P98
2.1472.579
Admet Ext Ppb
-2.17487-3.60557
Drug Likeness
0.693
Es Count Aa Ch
03
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
03
Es Count Aas N
0
Es Count D Ch2
01
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
0
Es Count S Ch3
13
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
2
Num Fragments
1
Num Hydrogens
1218
Num Ring Bonds
69
Organic Count
1112
Rad Of Gyration
1.209811.213541.89721
Shadow Xyfrac
0.616330.650780.6539
Shadow Xzfrac
0.758060.772580.81275
Shadow Yzfrac
0.752010.770160.79772
Strain Energy
0.580.5914.52
Es Count Ss Ch2
14
Es Count Ss Nh2
0
Es Count Sss Ch
01
Es Count Sss Nh
0
Es Count Ssss C
02
Es Count Ssss N
0
Molecular Mass
154.136164.084
Molecular Sasa
321.784355.099
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.65857.935247.93953
Shadow Ylength
6.213886.264917.74406
Shadow Zlength
3.400116.006866.09421
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)CC=C)O
Molecular Savol
273.029311.982
Molecule Weight
154.251|266.36164.22
Num Atom Classes
128
Num Bridge Bonds
09
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.12707-4.67131
Admet Solubility
-2.416-3.157
Canonical Smiles
COC1=C(C=CC(=C1)CC=C)O
Herb Alias Names
97-53-04-Allyl-2-methoxyphenol4-AllylguaiacolEugenic acidAllylguaiacolp-EugenolCaryophyllic acid2-Methoxy-4-prop-2-enylphenolp-Allylguaiacol
Minimized Energy
-1.5513.4
Molecular Weight
154.140
Molecular Volume
138.22147.48148.17
Molecular Weight
154.249154.25 g/mol164.201
Molecule Formula
C10H12O2|C10H12O6C10H18O|C10H8O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H12O2C10H18O
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
1112
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1406.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
03
Molecular Polar Sasa
22.68258.1836
Num Bridge Head Atoms
02
Num Chain Assemblies
23
Num Meso Stereo Atoms
0
Molecular Solubility
-2.354-2.668
Admet Ext Hepatotoxic
-2.18923-7.30885
Admet Unknown Alog P98
0
Molecular Surface Area
185.67188.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
29.469.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.070.163
Admet Ext Ppb Applicability#Md
8.239279.6324
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
11.92519.91494
Admet Ext Ppb Applicability#Mdpvalue
0.9655280.999941
Molecular Fractional Polar Surface Area
0.0490.156
Admet Ext Hepatotoxic Applicability#Md
8.850479.1688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0034630.132092
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.3739090.533111
Quantitative Estimate Of Drug Likeness（Qed）
0.521