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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 8Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22602
- Core Entity Id
- 28308
- Source Entity Count
- 1
- Preferred Name
- Isoeugenitol
- Name En
- Pubchem Id
- 5318562
- Smiles Canonical
- CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
- Molecular Formula
- C11H10O4
- Molecular Weight
- 206.1970
- Inchikey
- XSSGQRFNGHRFBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8210
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6890
- Polar Surface Area
- 66.7600
- Molecular Volume
- 157.7700
- Alogp
- 1.9040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoeugenitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoeugenitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoeugenitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoeugenitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoeugenitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
479-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
479-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2,8-dimethylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2,8-dimethylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2,8-dimethylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2,8-dimethylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001073
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001073
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000033
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000033
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000569
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_000569
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_000687
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_000687
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000601
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000601
Role
alias
Source
itcmdb_public
Preferred
No
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ciove;Clove Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
479-06-15,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one5,7-dihydroxy-2,8-dimethylchromen-4-one5,7-dihydroxy-2,8-dimethylchromoneKBio1_001073SpecPlus_000033Spectrum2_000569Spectrum3_000687Spectrum_000601丁香DING XIANGCiove;Clove Tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030727
Npass
NPC93756
Tcmid
11417
Sym Map
SMIT01461
Tcm Id
192613439
Pub Chem
5318562
Tcmbank
TCMBANKIN004536TCMBANKIN056225
Etcm Ingredient
Isoeugenitol
Itcmdb Generated
ITX-INGREDIENT-D55C2D97FB6BITX-INGREDIENT-C22912350F6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.64383
Jy
2.77506
Bic
0.7377
Cic
0.66666
Phi
2.18978
Sic
0.82936
Log D
1.203
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
1.904
Chi 0
11.1628
Chi 1
7.0029
Chi 2
6.84445
In Ch I
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
Mol Wt
206.197
Pmi X
86.6775
Energy
17.66
Sc 3 C
7
Sc 3 P
32
Smiles
CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
Zagreb
80
Chi 3 C
1.43542
Chi 3 P
5.57369
Chi V 0
8.36562
Chi V 1
4.46428
Chi V 2
3.46524
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
1.96875
Mol Log P
1.82104
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.611
Chi 3 Ch
0
Dipole X
0.27259
Dipole Y
3.68963
Dipole Z
0.00067
Iac Mean
1.47293
In Ch Ikey
XSSGQRFNGHRFBC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
丁香
Admet Bbb
-0.639
Chi V 3 C
0.5444
Chi V 3 P
2.32525
Es Sum D O
11.582
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
36.8234
Jurs Rasa
0.63202
Jurs Rncg
0.26204
Jurs Rncs
11.7364
Jurs Rpcg
0.30738
Jurs Rpcs
2.30145
Jurs Rpsa
0.36797
Jurs Sasa
353.487
Jurs Tasa
223.412
Jurs Tpsa
130.075
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.4474
Shadow Xz
28.479
Shadow Yz
23.8319
Shadow Nu
3.06007
Tcm Name2
DING XIANG
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/4412.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.69968
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
18.986
Es Sum Ss O
5.314
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0423
Kappa 2 Am
3.27082
Kappa 3 Am
1.48449
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.142
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.437
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.304
Es Sum Dss C
0.134
Es Sum S Ch3
3.264
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-206.156
Jurs Dpsa 3
51.506
Jurs Fnsa 1
0.7916
Jurs Fnsa 2
-1.08885
Jurs Fnsa 3
-0.13272
Jurs Fpsa 1
0.20839
Jurs Fpsa 2
0.13079
Jurs Fpsa 3
0.01299
Jurs Pnsa 1
279.822
Jurs Pnsa 2
-384.893
Jurs Pnsa 3
-46.912
Jurs Ppsa 1
73.6655
Jurs Ppsa 3
4.59404
Jurs Wnsa 1
98.9134
Jurs Wnsa 2
-136.055
Jurs Wnsa 3
-16.5828
Jurs Wpsa 1
26.0398
Jurs Wpsa 3
1.62393
Num Pi Bonds
0
Tcm Name En
Ciove;Clove Tree
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
1.903
Admet Ext Ppb
-4.44434
Drug Likeness
0.689
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.10448
Shadow Xyfrac
0.63522
Shadow Xzfrac
0.80503
Shadow Yzfrac
0.79259
Strain Energy
18.79
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
206.058
Molecular Sasa
364.149
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4045
Shadow Ylength
8.84338
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
Molecular Savol
323.288
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.90505
Admet Solubility
-2.385
Canonical Smiles
CC1=CC(=O)C2=C(C=C(C(=C2O1)C)O)O
Herb Alias Names
479-06-15,7-dihydroxy-2,8-dimethylchromone5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-oneKBio1_001073Spectrum_0006015,7-dihydroxy-2,8-dimethylchromen-4-oneSpecPlus_000033Spectrum2_000569Spectrum3_000687
Minimized Energy
-1.13
Molecular Weight
206.060
Molecular Volume
157.77
Molecular Weight
206.19 g/mol
Molecule Formula
C11H10O4
Num Macro Chains
0
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Molecular Formula
C11H10O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.478
Admet Ext Hepatotoxic
1.13514
Admet Unknown Alog P98
0
Molecular Surface Area
204.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.33
Admet Ext Ppb Applicability#Md
10.1277
Fda Maximum Daily Dose (Fdamdd)
0.772
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9161
Admet Ext Ppb Applicability#Mdpvalue
0.871461
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
10.1621
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000371
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062597
Quantitative Estimate Of Drug Likeness（Qed）
0.689