ITCMDBv1
IngredientID 6612

5,7,2'-trihydroxy-6-methoxyflavone

C16H12O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6612
Core Entity Id
10528
Source Entity Count
1
Preferred Name
5,7,2'-trihydroxy-6-methoxyflavone
Name En
Pubchem Id
5322076
Smiles Canonical
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Molecular Formula
C16H12O6
Molecular Weight
300.2660
Inchikey
VHNWVABJHPRFGC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Cas Id
Ob Score
Mol Logp
2.5854
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.6720
Polar Surface Area
96.2200
Molecular Volume
215.0600
Alogp
2.3940

Names

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

Name
5,7,2'-Trihydroxy-6-Methoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,2'-Trihydroxy-6-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,2'-trihydroxy-6-methoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,2'-trihydroxy-6-methoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,2'-trihydroxy-6-methoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',5,7-trihydroxy-6-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,2'-Trihydroxy-6-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
86926-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
86926-51-4
Role
alias
Source
TCMBank
Preferred
No
Name
86926-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT16I
Role
alias
Source
TCMBank
Preferred
No
Name
AK583213
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030553253
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69541
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69541
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69541
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL495721
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL495721
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL495721
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK3C6229
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00415791
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415791
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00415791
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111080
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111080
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111080
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6906640
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6906640
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6906640
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tenaxin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tenaxin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄苓;滇黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN;DIAN HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap;Yunnan Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yunnan Skullcap
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2',5,7-trihydroxy-6-methoxyflavone4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-one5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one86926-51-4AC1NT16IAK583213AKOS030553253CHEBI:69541CHEMBL495721CTK3C6229DTXSID00415791LMPK12111080SCHEMBL6906640Tenaxin ii黄苓;滇黄芩HUANG QIN;DIAN HUANG QINBaikal Skullcap;Yunnan SkullcapYunnan Skullcap

Cross References

Trusted external identifiers retained for this final record.

Cas
86926-51-4
Herb
HBIN011168HBIN045890
Npass
NPC119508
Tcmid
21759
Sym Map
SMIT18019
Tcm Id
599
Pub Chem
5322076
Tcmbank
TCMBANKIN035677TCMBANKIN035276TCMBANKIN057468
Etcm Ingredient
5,7,2'-Trihydroxy-6-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-352BF4F1FEC7ITX-INGREDIENT-876A2AFDE2DA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97057
Jx
2.05016
Jy
2.16055
Bic
0.79411
Cic
0.48885
Phi
3.61229
Sic
0.89037
Log D
2.379
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.394
Chi 0
15.853
Chi 1
10.5241
Chi 2
9.61599
In Ch I
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3
Mol Wt
300.266
Pmi X
109.437
Energy
35.92
Sc 3 C
9
Sc 3 P
49
Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Zagreb
118
Chi 3 C
1.61616
Chi 3 P
8.42406
Chi V 0
11.5305
Chi V 1
6.37761
Chi V 2
4.64273
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.16534
Mol Log P
2.585400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.591
Chi 3 Ch
0
Dipole X
-2.68568
Dipole Y
1.00666
Dipole Z
0.00027
Iac Mean
1.48365
In Ch Ikey
VHNWVABJHPRFGC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄苓;滇黄芩
Admet Bbb
-0.959
Chi V 3 C
0.54747
Chi V 3 P
3.30086
Es Sum D O
12.245
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.64713
Jurs Rncg
0.16229
Jurs Rncs
5.84296
Jurs Rpcg
0.19077
Jurs Rpcs
1.47443
Jurs Rpsa
0.35286
Jurs Sasa
456.079
Jurs Tasa
295.145
Jurs Tpsa
160.934
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.6836
Shadow Xz
42.028
Shadow Yz
23.4412
Shadow Nu
4.36557
Tcm Name2
HUANG QIN;DIAN HUANG QIN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8570.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
2.86813
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
29.67
Es Sum Ss O
10.387
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.38341
Num Hdonors
3
Num Chains
6
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
7.548
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.881
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.16
Es Sum Dss C
-0.394
Es Sum S Ch3
1.262
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-118.908
Jurs Dpsa 3
70.9709
Jurs Fnsa 1
0.63035
Jurs Fnsa 2
-1.39898
Jurs Fnsa 3
-0.13428
Jurs Fpsa 1
0.36964
Jurs Fpsa 2
0.37471
Jurs Fpsa 3
0.02133
Jurs Pnsa 1
287.493
Jurs Pnsa 2
-638.041
Jurs Pnsa 3
-61.2399
Jurs Ppsa 1
168.585
Jurs Ppsa 3
9.731
Jurs Wnsa 1
131.119
Jurs Wnsa 2
-290.997
Jurs Wnsa 3
-27.9302
Jurs Wpsa 1
76.8881
Jurs Wpsa 3
4.4381
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap;Yunnan Skullcap
Admet Psa 2 D
97.607
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
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
6
Num H Donors
3
Admet Alog P98
2.394
Admet Ext Ppb
0.815894
Drug Likeness
0.672
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.93569
Shadow Xyfrac
0.63454
Shadow Xzfrac
0.83259
Shadow Yzfrac
0.78535
Strain Energy
33.14
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8448
Shadow Ylength
8.77774
Shadow Zlength
3.40041
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Molecular Savol
419.58
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.40475
Admet Solubility
-3.185
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O
Herb Alias Names
86926-51-45,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-oneCHEBI:69541CHEMBL495721SCHEMBL69066405,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-oneDTXSID00415791LMPK121110804H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-
Minimized Energy
2.78
Molecular Weight
300.060
Molecular Volume
215.06
Molecular Weight
300.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
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
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.263
Admet Ext Hepatotoxic
1.93807
Admet Unknown Alog P98
0
Molecular Surface Area
281.82
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.7551
Fda Maximum Daily Dose (Fdamdd)
0.106
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1078
Admet Ext Ppb Applicability#Mdpvalue
0.157574
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
10.7503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002333
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013299
Quantitative Estimate Of Drug Likeness（Qed）
0.672