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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26448
- Core Entity Id
- 32586
- Source Entity Count
- 1
- Preferred Name
- Microminutin
- Name En
- Pubchem Id
- 5319827
- Smiles Canonical
- CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC
- Molecular Formula
- C15H12O5
- Molecular Weight
- 272.2560
- Inchikey
- AZYVCLJYWIHOAD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3
- Isomeric Smiles
- CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1319
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6190
- Polar Surface Area
- 61.8300
- Molecular Volume
- 203.7400
- Alogp
- 2.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Microminutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Microminutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Microminutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Microminutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
microminutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methoxy-8-(4-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-(4-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methyl-5-oxo-2H-furan-4-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methyl-5-oxo-2H-furan-4-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-8-(3-methyl-5-oxo-2H-uran-4-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(3-methyl-5-oxo-2H-uran-4-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
84041-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
84041-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734259
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734259
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:181852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL156967
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL156967
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501346101
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501346101
Role
alias
Source
itcmdb_public
Preferred
No
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-Methoxy-8-(4-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-chromen-2-one7-methoxy-8-(3-methyl-5-oxo-2H-furan-4-yl)chromen-2-one7-methoxy-8-(3-methyl-5-oxo-2H-uran-4-yl)chromen-2-one84041-46-3AKOS040734259CHEBI:181852CHEMBL156967DTXSID501346101九里香JIU LI XIANGCommon Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035512
Tcmid
14833
Sym Map
SMIT25452
Pub Chem
5319827
Tcmbank
TCMBANKIN029037TCMBANKIN053667
Etcm Ingredient
Microminutin
Itcmdb Generated
ITX-INGREDIENT-601722194D95ITX-INGREDIENT-7268E8FE44B3ITX-INGREDIENT-F2E99D995274
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92192
Jx
2.19843
Jy
2.31665
Bic
0.80731
Cic
0.39999
Phi
3.09665
Sic
0.90744
Log D
2.366
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.366
Chi 0
14.2757
Chi 1
9.61339
Chi 2
8.77445
In Ch I
InChI=1S/C15H12O5/c1-8-7-19-15(17)12(8)13-10(18-2)5-3-9-4-6-11(16)20-14(9)13/h3-6H,7H2,1-2H3
Mol Wt
272.256
Pmi X
177.047
Energy
60.69
Sc 3 C
8
Sc 3 P
45
Smiles
CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC
Zagreb
108
Chi 3 C
1.45171
Chi 3 P
7.61755
Chi V 0
11.0577
Chi V 1
6.09658
Chi V 2
4.54706
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.72
Mol Log P
2.1319
Sc 3 Ch
0
Version
v2
Alog P Mr
72.01
Chi 3 Ch
0
Dipole X
-1.02284
Dipole Y
0.86988
Dipole Z
0.00317
Iac Mean
1.46148
In Ch Ikey
AZYVCLJYWIHOAD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.394
Chi V 3 C
0.58484
Chi V 3 P
3.27213
Es Sum D O
23.399
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
5
Hbd Count
0
Iac Total
46.7674
Jurs Rasa
0.71771
Jurs Rncg
0.21115
Jurs Rncs
1.04073
Jurs Rpcg
0.28732
Jurs Rpcs
2.70648
Jurs Rpsa
0.28228
Jurs Sasa
415.94
Jurs Tasa
298.526
Jurs Tpsa
117.414
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
75.7824
Shadow Xz
30.742
Shadow Yz
27.5912
Shadow Nu
3.22115
Tcm Name2
JIU LI XIANG
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5921.mol2
Reference
1336
Chi V 3 Ch
0
Dipole Mag
1.34272
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
15.587
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9289
Kappa 2 Am
4.7903
Kappa 3 Am
2.05274
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.514
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.007
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.993
Es Sum Dss C
0.283
Es Sum S Ch3
3.306
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-40.1251
Jurs Dpsa 3
46.6467
Jurs Fnsa 1
0.54823
Jurs Fnsa 2
-0.90507
Jurs Fnsa 3
-0.07881
Jurs Fpsa 1
0.45176
Jurs Fpsa 2
0.46195
Jurs Fpsa 3
0.03333
Jurs Pnsa 1
228.033
Jurs Pnsa 2
-376.453
Jurs Pnsa 3
-32.7801
Jurs Ppsa 1
187.907
Jurs Ppsa 3
13.8666
Jurs Wnsa 1
94.8478
Jurs Wnsa 2
-156.582
Jurs Wnsa 3
-13.6346
Jurs Wpsa 1
78.1582
Jurs Wpsa 3
5.76765
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
61.391
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
0.24
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
5
Num H Donors
0
Admet Alog P98
2.366
Admet Ext Ppb
-4.70761
Drug Likeness
0.619
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
4
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.69655
Shadow Xyfrac
0.68734
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.8061
Strain Energy
29.22
Es Count Ss Ch2
1
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
272.068
Molecular Sasa
444.584
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9743
Shadow Ylength
10.0465
Shadow Zlength
3.40694
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC
Molecular Savol
395.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61088
Admet Solubility
-3.86
Canonical Smiles
CC1=C(C(=O)OC1)C2=C(C=CC3=C2OC(=O)C=C3)OC
Herb Alias Names
84041-46-37-methoxy-8-(3-methyl-5-oxo-2H-furan-4-yl)chromen-2-oneCHEMBL156967CHEBI:181852DTXSID501346101AKOS0407342597-methoxy-8-(3-methyl-5-oxo-2H-uran-4-yl)chromen-2-one7-Methoxy-8-(4-methyl-2-oxo-2,5-dihydrofuran-3-yl)-2H-chromen-2-one
Minimized Energy
31.47
Molecular Weight
272.070
Molecular Volume
203.74
Molecular Weight
272.25 g/mol
Num Macro Chains
0
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Molecular Formula
C15H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.876
Admet Ext Hepatotoxic
-2.26286
Admet Unknown Alog P98
0
Molecular Surface Area
263.88
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
10.5252
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4457
Admet Ext Ppb Applicability#Mdpvalue
0.724281
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
12.2845
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009354
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000049
Quantitative Estimate Of Drug Likeness（Qed）
0.726