ITCMDBv1
IngredientID 7357

6,7-dimethoxy-2-(2-phenylethyl)chromone

C19H18O4

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Herb: 4Ingredient: 1Target: 13Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7357
Core Entity Id
11360
Source Entity Count
1
Preferred Name
6,7-dimethoxy-2-(2-phenylethyl)chromone
Name En
Pubchem Id
5316872
Smiles Canonical
COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
Molecular Formula
C19H18O4
Molecular Weight
310.3490
Inchikey
MVQOWXHYPYRBOE-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O4/c1-21-18-11-15-16(20)10-14(23-17(15)12-19(18)22-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
Cas Id
Ob Score
31.9286
Mol Logp
3.5954
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.7220
Polar Surface Area
44.7600
Molecular Volume
245.9300
Alogp
3.8810

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
6,7-Dimethoxy-2-(2-Phenylethyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,7-Dimethoxy-2-(2-phenylethyl) chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,7-dimethoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-dimethoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dimethoxy-2-(2-phenylethyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIMETHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIMETHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-(2-phenylethyl) chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-(2-phenylethyl) chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-2-(2-phenylethyl) chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-2-phenethyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-phenethylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-phenethylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-(2-phenylethyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-dimethoxy-2-(2-phenylethyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
84294-87-1
Role
alias
Source
HERB_v2
Preferred
No
Name
84294-87-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4473302
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4473302
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415711
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415711
Role
alias
Source
itcmdb_public
Preferred
No
Name
MVQOWXHYPYRBOE-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MVQOWXHYPYRBOE-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
白木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6,7-Dimethoxy-2-(2-phenylethyl) chromone4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-6,7-DIMETHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE6,7-Dimethoxy-2-phenethyl-4H-chromen-4-one6,7-Dimethoxy-2-phenethylchromone6,7-dimethoxy-2-(2-phenylethyl)-4-chromenone84294-87-1CHEMBL4473302DTXSID00415711MVQOWXHYPYRBOE-UHFFFAOYSA-N白木香BAI MU XIANGChinese Eaglewood沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012075
Npass
NPC183192
Tcmid
6282
Tcmsp
MOL010495
Sym Map
SMIT11540
Pub Chem
5316872
Tcmbank
TCMBANKIN027244TCMBANKIN050689TCMBANKIN057646
Etcm Ingredient
6,7-Dimethoxy-2-(2-phenylethyl) chromone
Itcmdb Generated
ITX-INGREDIENT-80EFF0BD25A7ITX-INGREDIENT-85412DFB1618ITX-INGREDIENT-1F32F37CCEB4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67531
Jx
1.73715
Jy
1.81797
Bic
0.72859
Cic
0.84825
Phi
4.66862
Sic
0.81248
Log D
3.881
Sc 0
23
Sc 1
25
Sc 2
34
Type
Other ingredients
Alog P
3.881
Chi 0
16.2338
Chi 1
11.207
Chi 2
9.62809
In Ch I
InChI=1S/C19H18O4/c1-21-18-11-15-16(20)10-14(23-17(15)12-19(18)22-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
Mol Wt
310.349
Pmi X
99.319
Energy
39.41
Sc 3 C
7
Sc 3 P
45
Smiles
COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
Zagreb
118
37 Flag
37
Chi 3 C
1.28003
Chi 3 P
8.28134
Chi V 0
13.166
Chi V 1
7.43695
Chi V 2
5.26591
C Count
19
Kappa 1
17.8112
Kappa 2
8.39273
Kappa 3
4.34567
Mol Log P
3.595400000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.328
Chi 3 Ch
0
Dipole X
4.02241
Dipole Y
4.49064
Dipole Z
0.00063
Iac Mean
1.36317
In Ch Ikey
MVQOWXHYPYRBOE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.92860931.9286091131.929
Suppress
0
Tcm Name
白木香
Admet Bbb
0.348
Chi V 3 C
0.50905
Chi V 3 P
3.78724
Es Sum D O
12.322
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
4
Hbd Count
0
Iac Total
55.8903
Jurs Rasa
0.82456
Jurs Rncg
0.20553
Jurs Rncs
4.40438
Jurs Rpcg
0.26507
Jurs Rpcs
1.92069
Jurs Rpsa
0.17543
Jurs Sasa
516.698
Jurs Tasa
426.052
Jurs Tpsa
90.6456
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.5805
Shadow Xz
49.8095
Shadow Yz
26.1661
Shadow Nu
5.09994
Tcm Name2
BAI MU XIANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2492.mol2
Reference
13, 660
Chi V 3 Ch
0
Dipole Mag
6.02874
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
16.366
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.619
Kappa 2 Am
6.87483
Kappa 3 Am
3.39686
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.466
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.277
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.552
Es Sum Dss C
0.591
Es Sum S Ch3
3.097
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-118.663
Jurs Dpsa 3
48.8688
Jurs Fnsa 1
0.61482
Jurs Fnsa 2
-1.03676
Jurs Fnsa 3
-0.07571
Jurs Fpsa 1
0.38517
Jurs Fpsa 2
0.27663
Jurs Fpsa 3
0.01886
Jurs Pnsa 1
317.68
Jurs Pnsa 2
-535.687
Jurs Pnsa 3
-39.1192
Jurs Ppsa 1
199.018
Jurs Ppsa 3
9.74959
Jurs Wnsa 1
164.145
Jurs Wnsa 2
-276.788
Jurs Wnsa 3
-20.2128
Jurs Wpsa 1
102.832
Jurs Wpsa 3
5.03759
Num Pi Bonds
0
Tcm Name En
Chinese Eaglewood
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
44.091
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
1.492
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
3.881
Admet Ext Ppb
3.16385
Drug Likeness
0.722
Es Count Aa Ch
7
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
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.67759
Shadow Xyfrac
0.55124
Shadow Xzfrac
0.84418
Shadow Yzfrac
0.80324
Strain Energy
37.24
Es Count Ss Ch2
2
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
310.121
Molecular Sasa
526.436
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3468
Shadow Ylength
9.57721
Shadow Zlength
3.40136
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
Molecular Savol
464.025
Molecule Weight
310.37
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.621547
Admet Solubility
-4.845
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)C=C(O2)CCC3=CC=CC=C3)OC
Herb Alias Names
84294-87-16,7-Dimethoxy-2-phenethylchromone6,7-Dimethoxy-2-phenethyl-4H-chromen-4-one4H-1-Benzopyran-4-one, 6,7-dimethoxy-2-(2-phenylethyl)-6,7-DIMETHOXY-2-(2-PHENYLETHYL)CHROMEN-4-ONE6,7-Dimethoxy-2-(2-phenylethyl) chromoneCHEMBL4473302DTXSID00415711MVQOWXHYPYRBOE-UHFFFAOYSA-N
Minimized Energy
2.17
Molecular Weight
310.120
Molecular Volume
245.93
Molecular Weight
310.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Molecular Formula
C19H18O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.711
Admet Ext Hepatotoxic
-5.30171
Admet Unknown Alog P98
0
Molecular Surface Area
318.62
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
44.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.116
Admet Ext Ppb Applicability#Md
10.1426
Fda Maximum Daily Dose (Fdamdd)
0.779
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0972
Admet Ext Ppb Applicability#Mdpvalue
0.867146
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
10.9723
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000242
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006766
Quantitative Estimate Of Drug Likeness（Qed）
0.722