ITCMDBv1
IngredientID 388

2',3',5,7-tetrahydroxyflavone

C15H10O6

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
388
Core Entity Id
3625
Source Entity Count
1
Preferred Name
2',3',5,7-tetrahydroxyflavone
Name En
Pubchem Id
5321864
Smiles Canonical
C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Formula
C15H10O6
Molecular Weight
286.2390
Inchikey
STAGATUVRDVEAT-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O6/c16-7-4-10(18)14-11(19)6-12(21-13(14)5-7)8-2-1-3-9(17)15(8)20/h1-6,16-18,20H
Isomeric Smiles
C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Cas Id
74805-70-2
Ob Score
25.7508
Mol Logp
2.2824
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5110
Polar Surface Area
107.2200
Molecular Volume
201.6800
Alogp
2.1680

Names

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

Name
2',3',5,7-Tetrahydroxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',3',5,7-tetrahydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',3',5,7-tetrahydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',3',5,7-tetrahydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',3',5,7-tetrahydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',3',5,7-tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,2',3'-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,2',3'-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,2',3'-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
74805-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
74805-70-2
Role
alias
Source
TCMBank
Preferred
No
Name
74805-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT0WV
Role
alias
Source
TCMBank
Preferred
No
Name
AK583616
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030553571
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4799699
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4799699
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5E0539
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID90148268
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90148268
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60225777
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60225777
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60225777
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110137
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110137
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110137
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9148162
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9148162
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9148162
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(2,3-Dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-chromone2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-5,7,2',3'-Tetrahydroxyflavone74805-70-2AC1NT0WVAK583616AKOS030553571CHEMBL4799699CTK5E0539DTXCID90148268DTXSID60225777LMPK12110137SCHEMBL9148162黄苓HUANG QINBaikal Skullcap

Cross References

Trusted external identifiers retained for this final record.

Cas
74805-70-2
Hit
C0777
Herb
HBIN003917HBIN011158
Tcmid
2109723049
Tcmsp
MOL012240
Sym Map
SMIT13025SMIT17905
Tcm Id
8970
Pub Chem
5321864
Tcmbank
TCMBANKIN058108TCMBANKIN057384
Etcm Ingredient
2',3',5,7-tetrahydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-758FB3AD50CCITX-INGREDIENT-D8ACF6D357A8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72565
Jx
2.05384
Jy
2.15496
Bic
0.75201
Cic
0.66666
Phi
3.16908
Sic
0.84821
Log D
1.537
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.168
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.53121
In Ch I
InChI=1S/C15H10O6/c16-7-4-10(18)14-11(19)6-12(21-13(14)5-7)8-2-1-3-9(17)15(8)20/h1-6,16-18,20H
Mol Wt
286.2389999999999
Pmi X
121.999
Cas Id
74805-70-2
Energy
31.41
Sc 3 C
9
Sc 3 P
46
Smiles
C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Zagreb
114
Chi 3 C
1.76875
Chi 3 P
7.9931
Chi V 0
10.5695
Chi V 1
5.98286
Chi V 2
4.48623
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.282400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
-3.56159
Dipole Y
2.29429
Dipole Z
0.00033
Iac Mean
1.49186
In Ch Ikey
STAGATUVRDVEAT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.7507569625.75075725.751
Suppress
0
Tcm Name
黄苓
Chi V 3 C
0.57098
Chi V 3 P
3.0748
Es Sum D O
12.055
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.51746
Jurs Rncg
0.16602
Jurs Rncs
8.68091
Jurs Rpcg
0.21381
Jurs Rpcs
1.49761
Jurs Rpsa
0.48253
Jurs Sasa
439.211
Jurs Tasa
227.276
Jurs Tpsa
211.935
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.8354
Shadow Xz
35.5961
Shadow Yz
24.0981
Shadow Nu
3.69869
Tcm Name2
HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8311.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.23658
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
38.429
Es Sum Ss O
5.435
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.26884
Num Hdonors
4
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
6.44
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.421
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.09
Es Sum Dss C
-0.531
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.423
Jurs Dpsa 3
84.1083
Jurs Fnsa 1
0.81468
Jurs Fnsa 2
-1.7701
Jurs Fnsa 3
-0.17667
Jurs Fpsa 1
0.18531
Jurs Fpsa 2
0.16752
Jurs Fpsa 3
0.01483
Jurs Pnsa 1
357.817
Jurs Pnsa 2
-777.445
Jurs Pnsa 3
-77.5946
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
6.51372
Jurs Wnsa 1
157.157
Jurs Wnsa 2
-341.462
Jurs Wnsa 3
-34.0804
Jurs Wpsa 1
35.7493
Jurs Wpsa 3
2.86089
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
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
4
Admet Alog P98
2.168
Admet Ext Ppb
-0.55421
Drug Likeness
0.511
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
0
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
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.2176
Shadow Xyfrac
0.68783
Shadow Xzfrac
0.83245
Shadow Yzfrac
0.78765
Strain Energy
33.19
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
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5761
Shadow Ylength
8.99807
Shadow Zlength
3.40014
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.28007
Admet Solubility
-2.845
Canonical Smiles
C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
5,7,2',3'-Tetrahydroxyflavone74805-70-22-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-oneDTXSID602257774H-1-Benzopyran-4-one, 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-SCHEMBL9148162CHEMBL4799699DTXCID90148268LMPK12110137
Minimized Energy
-1.78
Molecular Weight
286.050
Molecular Volume
201.68
Molecular Weight
286.24g/mol
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.801
Admet Ext Hepatotoxic
1.55751
Admet Unknown Alog P98
0
Molecular Surface Area
257.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
11.4552
Fda Maximum Daily Dose (Fdamdd)
0.379
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.66063
Admet Ext Ppb Applicability#Mdpvalue
0.266712
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
9.33632
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.186321
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.297656
Quantitative Estimate Of Drug Likeness（Qed）
0.511