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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18825
- Core Entity Id
- 24103
- Source Entity Count
- 1
- Preferred Name
- Eugenitin
- Name En
- Pubchem Id
- 3083581
- Smiles Canonical
- CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2240
- Inchikey
- RGTSAUBIQAKKLC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
- Cas Id
- Ob Score
- 26.3858
- Mol Logp
- 2.1240
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7990
- Polar Surface Area
- 55.7600
- Molecular Volume
- 171.8400
- Alogp
- 2.1290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eugenitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eugenitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eugenitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eugenitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eugenitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
480-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
480-12-6
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-4h -1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MJ0VV
Role
alias
Source
TCMBank
Preferred
No
Name
ACM480126
Role
alias
Source
TCMBank
Preferred
No
Name
AK587041
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030556330
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67491
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67491
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67491
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3104955
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3104955
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3104955
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK1D8062
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30197376
Role
alias
Source
TCMBank
Preferred
No
Name
EUGENITIN(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
EUGENITIN(RG)
Role
alias
Source
TCMBank
Preferred
No
Name
EUGENITIN(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenetin
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenitin
Role
alias
Source
TCMBank
Preferred
No
Name
MLS004257385
Role
alias
Source
TCMBank
Preferred
No
Name
MLS004257385
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS004257385
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR003082516
Role
alias
Source
TCMBank
Preferred
No
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clove Tree;Ciove
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
480-12-64H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-5-hydroxy-7-methoxy-2,6-dimethyl-4-chromenone5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one5-hydroxy-7-methoxy-2,6-dimethyl-4h -1-benzopyran-4-one5-hydroxy-7-methoxy-2,6-dimethyl-chromen-4-one5-hydroxy-7-methoxy-2,6-dimethyl-chromone5-hydroxy-7-methoxy-2,6-dimethylchromen-4-oneAC1MJ0VVACM480126AK587041AKOS030556330CHEBI:67491CHEMBL3104955CTK1D8062DTXSID30197376EUGENITIN(RG)EugenetinMLS004257385SMR003082516丁香DING XIANGClove Tree;Ciove
Cross References
Trusted external identifiers retained for this final record.
Cas
480-12-6
Herb
HBIN026066
Npass
NPC125920
Tcmid
7519
Tcmsp
MOL013211
Sym Map
SMIT01409SMIT13896
Tcm Id
157574453
Pub Chem
3083581
Tcmbank
TCMBANKIN004818TCMBANKIN051087
Etcm Ingredient
Eugenitin
Itcmdb Generated
ITX-INGREDIENT-6896959A6672ITX-INGREDIENT-B2834844F233
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
2.5754
Jy
2.71657
Bic
0.77427
Cic
0.54718
Phi
2.63208
Sic
0.8632
Log D
2.129
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.129
Chi 0
11.8699
Chi 1
7.54091
Chi 2
7.01355
In Ch I
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3
Mol Wt
220.224
Pmi X
90.0511
Energy
17.64
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
Zagreb
84
Chi 3 C
1.35372
Chi 3 P
5.99058
Chi V 0
9.32665
Chi V 1
4.85305
Chi V 2
3.64687
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.20415
Mol Log P
2.12404
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.38
Chi 3 Ch
0
Dipole X
-1.59868
Dipole Y
2.91572
Dipole Z
0.00062
Iac Mean
1.44881
In Ch Ikey
RGTSAUBIQAKKLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.38578382
Suppress
1
Tcm Name
丁香
Admet Bbb
-0.382
Chi V 3 C
0.53802
Chi V 3 P
2.54181
Es Sum D O
11.711
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
1
Iac Total
40.5668
Jurs Rasa
0.7304
Jurs Rncg
0.26383
Jurs Rncs
8.70683
Jurs Rpcg
0.28667
Jurs Rpcs
2.21567
Jurs Rpsa
0.26959
Jurs Sasa
375.976
Jurs Tasa
274.615
Jurs Tpsa
101.36
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.8887
Shadow Xz
29.4375
Shadow Yz
23.1997
Shadow Nu
3.12506
Tcm Name2
DING XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2970.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.32523
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
9.901
Es Sum Ss O
10.472
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0092
Kappa 2 Am
3.82529
Kappa 3 Am
1.70433
Num Hdonors
1
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
1.609
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.488
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.355
Es Sum Dss C
0.254
Es Sum S Ch3
4.873
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-67.3051
Jurs Dpsa 3
43.363
Jurs Fnsa 1
0.5895
Jurs Fnsa 2
-0.80364
Jurs Fnsa 3
-0.09571
Jurs Fpsa 1
0.41049
Jurs Fpsa 2
0.27624
Jurs Fpsa 3
0.01963
Jurs Pnsa 1
221.64
Jurs Pnsa 2
-302.147
Jurs Pnsa 3
-35.9823
Jurs Ppsa 1
154.335
Jurs Ppsa 3
7.38076
Jurs Wnsa 1
83.3313
Jurs Wnsa 2
-113.6
Jurs Wnsa 3
-13.5285
Jurs Wpsa 1
58.0263
Jurs Wpsa 3
2.77498
Num Pi Bonds
0
Tcm Name En
Clove Tree;Ciove
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
1
Admet Alog P98
2.129
Admet Ext Ppb
-2.60213
Drug Likeness
0.799
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
3
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
12
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.27014
Shadow Xyfrac
0.69035
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.79586
Strain Energy
19.02
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
220.074
Molecular Sasa
390.699
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6255
Shadow Ylength
8.57335
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
Molecular Savol
344.974
Molecule Weight
220.24
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28416
Admet Solubility
-2.934
Canonical Smiles
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
Herb Alias Names
480-12-65-hydroxy-7-methoxy-2,6-dimethylchromen-4-one5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-oneCHEBI:674914H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-EugenetinEUGENITIN(RG)MLS004257385CHEMBL3104955
Minimized Energy
-1.38
Molecular Weight
220.070
Molecular Volume
171.84
Molecular Weight
220.22 g/mol
Molecule Formula
C12H12O4
Num Macro Chains
0
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1409.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.021
Admet Ext Hepatotoxic
0.543962
Admet Unknown Alog P98
0
Molecular Surface Area
229.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
10.6773
Fda Maximum Daily Dose (Fdamdd)
0.344
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5331
Admet Ext Ppb Applicability#Mdpvalue
0.652707
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
10.5085
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000902
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026247
Quantitative Estimate Of Drug Likeness（Qed）
0.799