ITCMDBv1
IngredientID 5728

4',7-di-o-methyldihydroquercetin

C17H16O7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5728
Core Entity Id
9556
Source Entity Count
1
Preferred Name
4',7-di-o-methyldihydroquercetin
Name En
Pubchem Id
157600
Smiles Canonical
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Molecular Formula
C17H16O7
Molecular Weight
332.3080
Inchikey
SVPNMFZMHPLGRR-DLBZAZTESA-N
Inchi
InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Cas Id
Ob Score
Mol Logp
1.7923
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.7870
Polar Surface Area
105.4500
Molecular Volume
257.5900
Alogp
1.9300

Names

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

Name
4',7-Di-O-methyldihydroquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',7-di-o-methyldihydroquercetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',7-di-o-methyldihydroquercetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
卷鞘鸢尾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUAN QIAO YUAN WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potanin Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-4',7-Di-O-methyl-(2R,3R)-dihydroquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-4',7-Di-O-methyl-(2R,3R)-dihydroquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-4',7-Dimethoxy-(2R,3R)-dihydroquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-4',7-Dimethoxy-(2R,3R)-dihydroquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-dihydroquercetin-4',7-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-dihydroquercetin-4',7-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-2-(3-hydroxy-4-methox yphenyl)-7-methoxy-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-2-(3-hydroxy-4-methox yphenyl)-7-methoxy-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
79995-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
79995-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761421
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761421
Role
alias
Source
HERB_v2
Preferred
No
Name
Blumeatin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blumeatin B
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-51229
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51229
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301000894
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301000894
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9043
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9043
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2943
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2943
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-methyl derivatives 1
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

卷鞘鸢尾JUAN QIAO YUAN WEIPotanin Larkspur(+)-4',7-Di-O-methyl-(2R,3R)-dihydroquercetin(+)-4',7-Dimethoxy-(2R,3R)-dihydroquercetin(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one(2R,3R)-dihydroquercetin-4',7-dimethyl ether4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-2-(3-hydroxy-4-methox yphenyl)-7-methoxy-, (2R,3R)-79995-67-8AKOS040761421Blumeatin BDA-51229DTXSID301000894FS-9043HY-N29437-O-methyl derivatives 1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010118
Npass
NPC256825
Tcmid
6337
Pub Chem
157600
Tcmbank
TCMBANKIN048370TCMBANKIN023996
Etcm Ingredient
7-O-methyl derivatives 1
Itcmdb Generated
ITX-INGREDIENT-5A8E9C2AE7FAITX-INGREDIENT-0D822A838604ITX-INGREDIENT-25237564DC37

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88684
Jx
1.95993
Jy
2.07726
Bic
0.77052
Cic
0.69812
Phi
4.461
Sic
0.84773
Log D
1.922
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
1.93
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.3969
In Ch I
InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
Mol Wt
332.308
Pmi X
168.081
Energy
39.44
Sc 3 C
10
Sc 3 P
53
Smiles
c1(OC([H])([H])[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])[C@@]([H])(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
128
37 Flag
37
Chi 3 C
1.80762
Chi 3 P
9.32407
Chi V 0
13.0161
Chi V 1
7.12752
Chi V 2
5.29848
C Count
17
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
1.7923
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
82.999
Chi 3 Ch
0
Dipole X
4.10051
Dipole Y
0.70916
Dipole Z
-0.13218
Iac Mean
1.49346
In Ch Ikey
SVPNMFZMHPLGRR-DLBZAZTESA-N
Is Chiral
0
Tcm Name
卷鞘鸢尾
Admet Bbb
-1.243
Chi V 3 C
0.67521
Chi V 3 P
3.87774
Es Sum D O
12.41
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
59.7388
Jurs Rasa
0.60057
Jurs Rncg
0.15028
Jurs Rncs
5.21736
Jurs Rpcg
0.18089
Jurs Rpcs
1.09226
Jurs Rpsa
0.39942
Jurs Sasa
509.136
Jurs Tasa
305.772
Jurs Tpsa
203.363
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.3996
Shadow Xz
43.3656
Shadow Yz
30.0586
Shadow Nu
3.50942
Tcm Name2
JUAN QIAO YUAN WEI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/06338.mol2
Reference
4092, 4235
Chi V 3 Ch
0
Dipole Mag
4.16348
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
30.142
Es Sum Ss O
15.7
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.40406
Kappa 3 Am
2.87901
Num Hdonors
3
Num Chains
7
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
7.153
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.491
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.67
Es Sum S Ch3
2.828
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.244
Jurs Dpsa 3
86.4692
Jurs Fnsa 1
0.61906
Jurs Fnsa 2
-1.57256
Jurs Fnsa 3
-0.14415
Jurs Fpsa 1
0.38093
Jurs Fpsa 2
0.41928
Jurs Fpsa 3
0.02569
Jurs Pnsa 1
315.19
Jurs Pnsa 2
-800.645
Jurs Pnsa 3
-73.3893
Jurs Ppsa 1
193.946
Jurs Ppsa 3
13.0799
Jurs Wnsa 1
160.474
Jurs Wnsa 2
-407.637
Jurs Wnsa 3
-37.3651
Jurs Wpsa 1
98.7446
Jurs Wpsa 3
6.65943
Num Pi Bonds
0
Tcm Name En
Potanin Larkspur
Level1 Name
11.开窍药(7-7)
Admet Psa 2 D
106.537
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.558
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
1.93
Admet Ext Ppb
-4.50328
Drug Likeness
0.787
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.5175
Shadow Xyfrac
0.63425
Shadow Xzfrac
0.74007
Shadow Yzfrac
0.73202
Strain Energy
35.61
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
332.09
Molecular Sasa
505.678
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3401
Shadow Ylength
10.0491
Shadow Zlength
4.08616
Level1 Name En
orifice-opening medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Molecular Savol
447.837
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.77715
Admet Solubility
-2.999
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Herb Alias Names
Blumeatin B79995-67-84H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-2-(3-hydroxy-4-methox yphenyl)-7-methoxy-, (2R,3R)-(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-oneDTXSID301000894(+)-4',7-Di-O-methyl-(2R,3R)-dihydroquercetin(+)-4',7-Dimethoxy-(2R,3R)-dihydroquercetin(2R,3R)-dihydroquercetin-4',7-dimethyl etherHY-N2943AKOS040761421FS-9043DA-51229
Minimized Energy
3.83
Molecular Weight
332.090
Molecular Volume
257.59
Molecular Weight
332.305
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.502
Admet Ext Hepatotoxic
-1.50365
Admet Unknown Alog P98
0
Molecular Surface Area
320.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
11.3027
Fda Maximum Daily Dose (Fdamdd)
0.820
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3976
Admet Ext Ppb Applicability#Mdpvalue
0.334813
Molecular Fractional Polar Surface Area
0.328
Admet Ext Hepatotoxic Applicability#Md
12.0292
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000143
Quantitative Estimate Of Drug Likeness（Qed）
0.787