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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 59884
- Core Entity Id
- 102895
- Source Entity Count
- 1
- Preferred Name
- 5-Hydroxy-7,8-Dimethoxy Flavanone
- Name En
- Pubchem Id
- 188316
- Smiles Canonical
- COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- IHLSBQVBFDTNTC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC
- Cas Id
- 3570-62-5
- Ob Score
- 9.3032
- Mol Logp
- 3.1828
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8040
- Polar Surface Area
- 64.9900
- Molecular Volume
- 227.7500
- Alogp
- 2.8610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-7,8-Dimethoxy Flavanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-7,8-dimethoxy flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-7,8-dimethoxy flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3570-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2462
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,5-hydroxy-7,8-dimethoxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-7,8-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7,8-dimethoxy-2-phenyl-4h-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-Methylwogonin
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-Methylwogonin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4MKS
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AK7
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000806
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948839
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz3570-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K93000037-001-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2235239
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4H5203
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80189221
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698311
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111332
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-309
Role
alias
Source
TCMBank
Preferred
No
Name
Moslosooflavone
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169341-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6070206
Role
alias
Source
TCMBank
Preferred
No
Name
W2720
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998918
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-7,8-dimethoxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD11656137
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-methylwogonin;5-Hydroxy-7,8-dimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲;黄芩;伸长穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN;SHEN CHANG CHUAN XIN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Andrographis paniculata;Baikal Skullcap;Elongate Andrographis*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3570-62-54CN-24624H-1-Benzopyran-4-one,5-hydroxy-7,8-dimethoxy-2-phenyl-5-Hydroxy-7,8-dimethoxyflavone5-hydroxy-7,8-dimethoxy-2-phenyl-4h-chromen-4-one5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one7-O-Methylwogonin7-O-Methylwogonin, analytical standardAC1L4MKSAC1Q6AK7ACon1_000806AKOS032948839Ambotz3570-62-5BRD-K93000037-001-01-8CHEMBL2235239CTK4H5203DTXSID80189221FT-0698311LMPK12111332MolPort-001-741-309MoslosooflavoneNCGC00169341-01SCHEMBL6070206W2720ZINC59989184H-1-Benzopyran-4-one, 5-hydroxy-7,8-dimethoxy-2-phenyl-MFCD116561377-O-methylwogonin;5-Hydroxy-7,8-dimethoxyflavone穿心莲;黄芩;伸长穿心莲HUANG QIN;SHEN CHANG CHUAN XIN LIANAndrographis paniculata;Baikal Skullcap;Elongate Andrographis*2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
113981-49-03570-62-5
Herb
HBIN011652HBIN035804
Npass
NPC306821
Tcmid
10025
Tcmsp
MOL008205MOL008206
Sym Map
SMIT01193SMIT09523
Pub Chem
188316
Tcmbank
TCMBANKIN061650TCMBANKIN050569
Etcm Ingredient
5-hydroxy-7,8-dimethoxy flavanone
Itcmdb Generated
ITX-INGREDIENT-663F648549F6ITX-INGREDIENT-98E8DB96D3D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
2.07785
Jy
2.19284
Bic
0.77593
Cic
0.57976
Phi
3.87028
Sic
0.86999
Log D
2.861
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
2.861
Chi 0
15.6899
Chi 1
10.6514
Chi 2
9.30147
In Ch I
InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3
Mol Wt
298.294
Pmi X
149.462
Cas Id
3570-62-5113981-49-0
Energy
35.73
Sc 3 C
8
Sc 3 P
48
Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC
Zagreb
116
37 Flag
37
Chi 3 C
1.35468
Chi 3 P
8.20022
Chi V 0
12.1217
Chi V 1
6.6261
Chi V 2
4.67625
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.29861
Mol Log P
3.182800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.666
Chi 3 Ch
0
Dipole X
-1.51569
Dipole Y
-2.47288
Dipole Z
0.0002
Iac Mean
1.4366
In Ch Ikey
IHLSBQVBFDTNTC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
9.3032359.303235184
Suppress
0
Tcm Name
穿心莲;黄芩;伸长穿心莲
Admet Bbb
-0.297
Chi V 3 C
0.48922
Chi V 3 P
3.38398
Es Sum D O
12.345
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
1
Iac Total
51.7178
Jurs Rasa
0.7749
Jurs Rncg
0.18599
Jurs Rncs
7.41336
Jurs Rpcg
0.20447
Jurs Rpcs
1.48156
Jurs Rpsa
0.22509
Jurs Sasa
473.14
Jurs Tasa
366.637
Jurs Tpsa
106.503
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.1553
Shadow Xz
41.126
Shadow Yz
27.9809
Shadow Nu
4.26707
Tcm Name2
HUANG QIN;SHEN CHANG CHUAN XIN LIAN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/7-O-methylwogonin.mol2
Chi V 3 Ch
0
Dipole Mag
2.90041
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
10.049
Es Sum Ss O
16.254
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6199
Kappa 2 Am
5.82398
Kappa 3 Am
2.50189
Num Hdonors
1
Num Chains
5
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
10.56
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.334
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.35
Es Sum Dss C
0.044
Es Sum S Ch3
2.894
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-49.5031
Jurs Dpsa 3
55.5137
Jurs Fnsa 1
0.55231
Jurs Fnsa 2
-1.06888
Jurs Fnsa 3
-0.09337
Jurs Fpsa 1
0.44768
Jurs Fpsa 2
0.42342
Jurs Fpsa 3
0.02396
Jurs Pnsa 1
261.322
Jurs Pnsa 2
-505.725
Jurs Pnsa 3
-44.1748
Jurs Ppsa 1
211.818
Jurs Ppsa 3
11.339
Jurs Wnsa 1
123.642
Jurs Wnsa 2
-239.279
Jurs Wnsa 3
-20.9008
Jurs Wpsa 1
100.22
Jurs Wpsa 3
5.36493
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata;Baikal Skullcap;Elongate Andrographis*
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
64.906
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
1
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.861
Admet Ext Ppb
3.24319
Drug Likeness
0.804
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.83368
Shadow Xyfrac
0.57802
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.81045
Strain Energy
33.53
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
298.084
Molecular Sasa
486.512
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5116
Shadow Ylength
10.1519
Shadow Zlength
3.40081
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC
Molecular Savol
432.134
Molecule Weight
300.33
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69786
Admet Solubility
-3.894
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC
Herb Alias Names
5-Hydroxy-7,8-dimethoxyflavone3570-62-57-O-Methylwogonin5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one5-hydroxy-7,8-dimethoxy-2-phenyl-4h-chromen-4-oneDTXSID801892214H-1-Benzopyran-4-one, 5-hydroxy-7,8-dimethoxy-2-phenyl-MFCD11656137SCHEMBL6070206
Minimized Energy
2.2
Molecular Weight
300.100
Molecular Volume
227.75
Molecular Weight
300.31
Molecule Formula
C17H14O5
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.332
Admet Ext Hepatotoxic
0.16733
Admet Unknown Alog P98
0
Molecular Surface Area
294.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
11.2975
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4252
Admet Ext Ppb Applicability#Mdpvalue
0.33727
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
11.5156
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001152
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001059
Quantitative Estimate Of Drug Likeness（Qed）
0.943