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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6458
- Core Entity Id
- 10356
- Source Entity Count
- 1
- Preferred Name
- 5,2'-dihydroxy-6,7,8-trimethoxyflavone
- Name En
- Pubchem Id
- 159029
- Smiles Canonical
- COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3O)oc2c1OC
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- QCKBVAGWPBRRQJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-6-4-5-7-10(9)19)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC
- Cas Id
- 86926-52-5
- Ob Score
- 31.7120
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 273.3700
- Alogp
- 2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,2'-Dihydroxy-6,7,8-Trimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,2'-Dihydroxy-6,7,8-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,2'-dihydroxy-6,7,8-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,2'-dihydroxy-6,7,8-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄芩
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
Name
2',5-Dihdryoxy-6,7,8-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',5-Dihdryoxy-6,7,8-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
86926-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
86926-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2315005
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2315005
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50158464
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50158464
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20235973
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20235973
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12370
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12370
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111425
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111425
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tenaxin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Tenaxin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
tenaxin i
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄芩HUANG QINBaikal Skullcap2',5-Dihdryoxy-6,7,8-trimethoxyflavone4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one86926-52-5CHEMBL2315005DTXCID50158464DTXSID20235973HY-N12370LMPK12111425Tenaxin I5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-4-chromenone5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-chromone
Cross References
Trusted external identifiers retained for this final record.
Cas
86926-52-5
Herb
HBIN010979HBIN045889
Npass
NPC183878
Tcmid
6160
Tcmsp
MOL000552
Sym Map
SMIT00949
Tcm Id
600
Pub Chem
159029
Tcmbank
TCMBANKIN054418TCMBANKIN061451
Itcmdb Generated
ITX-INGREDIENT-0B0F69CEB157
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
2.13483
Jy
2.27634
Bic
0.72202
Cic
0.94039
Phi
4.77593
Sic
0.79749
Log D
2.602
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.603
Chi 0
18.1375
Chi 1
12.0276
Chi 2
10.451
In Ch I
InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-6-4-5-7-10(9)19)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3
Mol Wt
344.3190000000001
Pmi X
187.169
Cas Id
86926-52-5
Energy
84.87
Sc 3 C
10
Sc 3 P
57
Smiles
C([H])([H])([H])Oc1c(O[H])c2c(OC(c3c([H])c([H])c([H])c([H])c3O[H])=C([H])C2=O)c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
132
Chi 3 C
1.62204
Chi 3 P
9.53073
Chi V 0
13.8224
Chi V 1
7.3014
Chi V 2
5.14452
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.57525
Mol Log P
2.897000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.824
Chi 3 Ch
0
Dipole X
1.67443
Dipole Y
-3.76861
Dipole Z
0.04702
Iac Mean
1.48657
In Ch Ikey
QCKBVAGWPBRRQJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.71231.71246493
Suppress
0
Tcm Name
黄芩
Admet Bbb
-0.847
Chi V 3 C
0.57709
Chi V 3 P
3.80011
Es Sum D O
12.587
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.73012
Jurs Rncg
0.14145
Jurs Rncs
5.54731
Jurs Rpcg
0.14817
Jurs Rpcs
1.07365
Jurs Rpsa
0.26987
Jurs Sasa
513.737
Jurs Tasa
375.09
Jurs Tpsa
138.647
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.1921
Shadow Xz
44.2481
Shadow Yz
30.2129
Shadow Nu
3.90358
Tcm Name2
HUANG QIN
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2458.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.12411
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
20.411
Es Sum Ss O
21.451
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
2.78654
Num Hdonors
2
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
6.426
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.083
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.182
Es Sum Dss C
-0.392
Es Sum S Ch3
4.081
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-7.98145
Jurs Dpsa 3
68.6359
Jurs Fnsa 1
0.50776
Jurs Fnsa 2
-1.29295
Jurs Fnsa 3
-0.10285
Jurs Fpsa 1
0.49223
Jurs Fpsa 2
0.64277
Jurs Fpsa 3
0.03075
Jurs Pnsa 1
260.859
Jurs Pnsa 2
-664.232
Jurs Pnsa 3
-52.8376
Jurs Ppsa 1
252.878
Jurs Ppsa 3
15.7982
Jurs Wnsa 1
134.013
Jurs Wnsa 2
-341.241
Jurs Wnsa 3
-27.1447
Jurs Wpsa 1
129.913
Jurs Wpsa 3
8.11613
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
94.652
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
2
Es Count Ss O
4
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
7
Num H Donors
2
Admet Alog P98
2.603
Admet Ext Ppb
2.46517
Drug Likeness
0.751
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
25
Rad Of Gyration
3.00642
Shadow Xyfrac
0.63153
Shadow Xzfrac
0.77733
Shadow Yzfrac
0.76634
Strain Energy
45.54
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
344.09
Molecular Sasa
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9065
Shadow Ylength
10.3242
Shadow Zlength
3.81866
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC
Molecular Savol
472.085
Molecule Weight
344.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.951
Admet Solubility
-3.718
Canonical Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3O)OC)OC
Herb Alias Names
Tenaxin I86926-52-55-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxy-2',5-Dihdryoxy-6,7,8-trimethoxyflavoneDTXSID20235973CHEMBL2315005DTXCID50158464HY-N12370LMPK12111425
Minimized Energy
39.33
Molecular Volume
273.37
Molecular Weight
344.315
Molecule Formula
C18H16O7
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.76
Admet Ext Hepatotoxic
1.74541
Admet Unknown Alog P98
0
Molecular Surface Area
341.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
11.6774
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6815
Admet Ext Ppb Applicability#Mdpvalue
0.182449
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.8044
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005785
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01133