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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8183
- Core Entity Id
- 12268
- Source Entity Count
- 1
- Preferred Name
- 7-acetoxy-2-methylisoflavone
- Name En
- Pubchem Id
- 268208
- Smiles Canonical
- CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3
- Molecular Formula
- C18H14O4
- Molecular Weight
- 294.3060
- Inchikey
- DPIAJERHFDBLPT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3
- Cas Id
- 3211-63-0
- Ob Score
- 38.9230
- Mol Logp
- 3.6937
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5340
- Polar Surface Area
- 52.6000
- Molecular Volume
- 225.0000
- Alogp
- 3.1480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Acetoxy-2-Methylisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Acetoxy-2-methylisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Acetoxy-2-methylisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-acetoxy-2-methylisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-acetoxy-2-methylisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-methyl-4-oxo-3-phenyl-chromen-7-yl) ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3211-63-0
Role
alias
Source
TCMBank
Preferred
No
Name
3211-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3211-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Acetyloxy-2-methylisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Acetyloxy-2-methylisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-acetoxy-2-methylisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049043
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001049043
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049043
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-108339
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-108339
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC108339
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_018493
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_018493
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_018493
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_280944
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000387028
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000387028
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000387028
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-08402
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00189892
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (2-methyl-4-oxo-3-phenyl-7-chromenyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (4-keto-2-methyl-3-phenyl-chromen-7-yl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-methyl-4-oxo-3-phenyl-chromen-7-yl) ethanoate(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate3211-63-07-Acetyloxy-2-methylisoflavoneMLS001049043NSC-108339NSC108339Oprea1_018493Oprea1_280944SMR000387028STOCK1N-08402ZINC00189892acetic acid (2-methyl-4-oxo-3-phenyl-7-chromenyl) esteracetic acid (4-keto-2-methyl-3-phenyl-chromen-7-yl) ester光果甘草GUANG GUO GAN CAOLicorice
Cross References
Trusted external identifiers retained for this final record.
Cas
3211-63-0
Herb
HBIN013015
Npass
NPC103001
Tcmid
259
Tcmsp
MOL004991
Sym Map
SMIT06815
Pub Chem
268208
Tcmbank
TCMBANKIN006375TCMBANKIN053076
Etcm Ingredient
7-Acetoxy-2-methylisoflavone
Itcmdb Generated
ITX-INGREDIENT-B5DE1538DDBFITX-INGREDIENT-C9E2B2B5B548
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
1.96362
Jy
2.04377
Bic
0.71503
Cic
0.85249
Phi
3.70881
Sic
0.80883
Log D
3.148
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
3.148
Chi 0
15.6899
Chi 1
10.5585
Chi 2
9.7801
In Ch I
InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3
Mol Wt
294.306
Pmi X
83.7363
Cas Id
3211-63-0
Energy
44.47
Sc 3 C
8
Sc 3 P
45
Smiles
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3
Zagreb
116
Chi 3 C
1.62105
Chi 3 P
7.76279
Chi V 0
12.2518
Chi V 1
6.87346
Chi V 2
4.98
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.75308
Mol Log P
3.693720000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.691
Chi 3 Ch
0
Dipole X
7.25208
Dipole Y
0.29109
Dipole Z
0.00001
Iac Mean
1.3821
In Ch Ikey
DPIAJERHFDBLPT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.92338.92333138.92333105
Suppress
0
Tcm Name
光果甘草
Admet Bbb
-0.011
Chi V 3 C
0.58139
Chi V 3 P
3.36392
Es Sum D O
23.723
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
49.7557
Jurs Rasa
0.78192
Jurs Rncg
0.20285
Jurs Rncs
2.86903
Jurs Rpcg
0.31093
Jurs Rpcs
3.00396
Jurs Rpsa
0.21807
Jurs Sasa
475.686
Jurs Tasa
371.95
Jurs Tpsa
103.735
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.6078
Shadow Xz
46.7849
Shadow Yz
22.9034
Shadow Nu
4.82905
Tcm Name2
GUANG GUO GAN CAO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/73.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
7.25792
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
10.774
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3803
Kappa 2 Am
5.67399
Kappa 3 Am
2.77615
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
14.156
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.038
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.565
Es Sum S Ch3
3.075
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.354
Jurs Dpsa 3
45.7324
Jurs Fnsa 1
0.72531
Jurs Fnsa 2
-1.12065
Jurs Fnsa 3
-0.07952
Jurs Fpsa 1
0.27468
Jurs Fpsa 2
0.23211
Jurs Fpsa 3
0.01662
Jurs Pnsa 1
345.02
Jurs Pnsa 2
-533.077
Jurs Pnsa 3
-37.8241
Jurs Ppsa 1
130.666
Jurs Ppsa 3
7.90826
Jurs Wnsa 1
164.121
Jurs Wnsa 2
-253.577
Jurs Wnsa 3
-17.9924
Jurs Wpsa 1
62.1558
Jurs Wpsa 3
3.76184
Num Pi Bonds
0
Tcm Name En
Licorice
Admet Psa 2 D
52.461
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
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
0
Admet Alog P98
3.148
Admet Ext Ppb
-1.18175
Drug Likeness
0.534
Es Count Aa Ch
8
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
0
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.25192
Shadow Xyfrac
0.62248
Shadow Xzfrac
0.83801
Shadow Yzfrac
0.80423
Strain Energy
35.49
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
294.089
Molecular Sasa
483.309
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4194
Shadow Ylength
8.37575
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3
Molecular Savol
429.216
Molecule Weight
294.32
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.278715
Admet Solubility
-4.459
Canonical Smiles
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3
Herb Alias Names
7-Acetyloxy-2-methylisoflavone(2-methyl-4-oxo-3-phenylchromen-7-yl) acetate3211-63-0MLS0010490432-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetateNSC-108339SMR000387028NSC108339Oprea1_018493
Minimized Energy
8.98
Molecular Weight
294.090
Molecular Volume
225
Molecular Weight
294.3
Num Macro Chains
0
Molecular Formula
C18H14O4
Molecular Formula
C18H14O4
Molecular Formula
C18H14O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.256
Admet Ext Hepatotoxic
0.925037
Admet Unknown Alog P98
0
Molecular Surface Area
291.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
10.0801
Fda Maximum Daily Dose (Fdamdd)
0.523
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7364
Admet Ext Ppb Applicability#Mdpvalue
0.884619
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
10.0616
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.035672
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.078675
Quantitative Estimate Of Drug Likeness（Qed）
0.534