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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6656
- Core Entity Id
- 10577
- Source Entity Count
- 1
- Preferred Name
- 5,7,4'-trihydroxy-8-methoxyflavone
- Name En
- Pubchem Id
- 5322074
- Smiles Canonical
- COc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- FCXRFTLSXMRXTM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O
- Cas Id
- 94942-49-1
- Ob Score
- 36.5620
- Mol Logp
- 2.5185
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 218.8300
- Alogp
- 2.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,4'-Trihydroxy-6-Methoxyflavanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-Trihydroxy-6-methoxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-Trihydroxy-8-Methoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-Trihydroxy-8-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-6-methoxyflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4'-trihydroxy-6-methoxyflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-8-methoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trihydroxy-8-methoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-trihydroxy-8-methoxyflavone
Role
preferred
Source
itcmdb_public
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
Scutellaria baicalensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4 inverted exclamation marka-Hydroxywogonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4 inverted exclamation marka-Hydroxywogonin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Hydroxywogonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxywogonin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
57096-02-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
57096-02-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxynaringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxynaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
94942-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
94942-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184707
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184707
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-157266
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-157266
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49785
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49785
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80205713
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80205713
Role
alias
Source
itcmdb_public
Preferred
No
Name
F 36
Role
alias
Source
HERB_v2
Preferred
No
Name
F 36
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscutellarein 8-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoscutellarein 8-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140619
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140619
Role
alias
Source
itcmdb_public
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
4CN-1869
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-trihydroxy-6-methoxydihydroflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-trihydroxy-8-methoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4/'-Trihydroxy-6-methoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxychroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT16C
Role
alias
Source
TCMBank
Preferred
No
Name
AK104440
Role
alias
Source
TCMBank
Preferred
No
Name
ST24044117
Role
alias
Source
TCMBank
Preferred
No
Name
W1586
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7,4'-Trihydroxy-6-Methoxyflavanone黄芩HUANG QINBaikal SkullcapScutellaria baicalensis(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one4 inverted exclamation marka-Hydroxywogonin4'-Hydroxywogonin4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, (S)-4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one57096-02-36-Methoxynaringenin8-Methoxyapigenin94942-49-1AKOS022184707B0005-157266DA-49785DTXSID80205713F 36Isoscutellarein 8-methyl etherLMPK121406192.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal4CN-18695,7,4'-trihydroxy-6-methoxydihydroflavone5,7,4'-trihydroxy-8-methoxyflavanone5,7,4/'-Trihydroxy-6-methoxyflavanone5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxychroman-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-oneAC1NT16CAK104440ST24044117W1586
Cross References
Trusted external identifiers retained for this final record.
Cas
57096-02-394942-49-1
Herb
HBIN011225HBIN011233HBIN011231HBIN012536
Npass
NPC152280NPC301323
Tcmid
108282175632126332543325540970
Tcmsp
MOL002933MOL012245MOL012246
Sym Map
SMIT00845SMIT00968SMIT00986SMIT15927
Pub Chem
53220745322078
Tcmbank
TCMBANKIN023915TCMBANKIN051063TCMBANKIN061667
Etcm Ingredient
5,7,4'-Trihydroxy-8-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-508659EF2119ITX-INGREDIENT-647DC7C43A16ITX-INGREDIENT-E5DD6FE6592B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.697843.78875
Jx
1.948782.04947
Jy
2.052552.15971
Bic
0.739560.76475
Cic
0.670670.76158
Phi
3.612293.77549
Sic
0.829210.8496
Log D
1.2662.349
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.3572.394
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.710359.73229
In Ch I
InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3InChI=1S/C16H14O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-5,7,12,17,19-20H,6H2,1H3
Mol Wt
300.266302.282
Pmi X
149.08199.2265
Cas Id
94942-49-157096-02-3
Energy
35.643.41
Sc 3 C
9
Sc 3 P
48
Smiles
C([H])([H])([H])Oc1c(O[H])c2c(O[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3[H])C([H])([H])C2=O)c([H])c1O[H]C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C(c3c(O1)c(OC([H])([H])[H])c(O[H])c([H])c3O[H])=O
Zagreb
118
37 Flag
37
Chi 3 C
1.699721.71239
Chi 3 P
8.280968.36791
Chi V 0
11.530511.7376
Chi V 1
6.371636.62633
Chi V 2
4.673964.976
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.5185000000000022.585400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.89278.591
Chi 3 Ch
0
Dipole X
-1.7376-3.32186
Dipole Y
-3.003284.40945
Dipole Z
-0.000640.36002
Iac Mean
1.480681.48365
In Ch Ikey
FCXRFTLSXMRXTM-UHFFFAOYSA-NOEZZJTAJYYSQKM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.56236.5620046936.6268862836.62688628;74.23522001
Suppress
0
Tcm Name
黄芩
Admet Bbb
-0.959-0.97
Chi V 3 C
0.569380.61917
Chi V 3 P
3.272063.58658
Es Sum D O
12.23312.309
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.444453.3045
Jurs Rasa
0.598440.60987
Jurs Rncg
0.161110.16555
Jurs Rncs
8.479098.49324
Jurs Rpcg
0.178140.19912
Jurs Rpcs
1.247771.39471
Jurs Rpsa
0.390120.40155
Jurs Sasa
465.343474.041
Jurs Tasa
278.48289.107
Jurs Tpsa
184.934186.863
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.432283.6565
Shadow Xz
39.680548.0599
Shadow Yz
25.514528.3504
Shadow Nu
3.984364.16897
Tcm Name2
HUANG QIN
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/5,7,4'-trihydroxy-8-methoxyflavone.mol2/TCM_database/2003_3d_all/8568.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.492664.73946
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
28.94629.185
Es Sum Ss O
10.5910.67
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.581614.831
Kappa 2 Am
5.450065.6005
Kappa 3 Am
2.488982.57347
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
7.0927.56
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.2380.052
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
01.227
Es Sum Dss C
-0.25-0.31
Es Sum S Ch3
1.2861.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.138-135.421
Jurs Dpsa 3
77.784678.3648
Jurs Fnsa 1
0.638750.64283
Jurs Fnsa 2
-1.39255-1.44009
Jurs Fnsa 3
-0.14439-0.14709
Jurs Fpsa 1
0.357160.36124
Jurs Fpsa 2
0.342270.35084
Jurs Fpsa 3
0.020060.02092
Jurs Pnsa 1
297.24304.731
Jurs Pnsa 2
-648.008-682.658
Jurs Pnsa 3
-68.4432-68.446
Jurs Ppsa 1
168.102169.31
Jurs Ppsa 3
9.33869.92162
Jurs Wnsa 1
138.319144.455
Jurs Wnsa 2
-301.546-323.608
Jurs Wnsa 3
-31.8508-32.4449
Jurs Wpsa 1
78.225180.2598
Jurs Wpsa 3
4.345654.70325
Num Pi Bonds
0
Tcm Name En
Baikal SkullcapScutellaria baicalensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
00.04
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.5490
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
2.3572.394
Admet Ext Ppb
-3.1506-6.40307
Drug Likeness
0.6720.789
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
01
Es Count Dss C
12
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
1214
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.975433.01479
Shadow Xyfrac
0.570150.59388
Shadow Xzfrac
0.751190.82316
Shadow Yzfrac
0.721690.80769
Strain Energy
33.0734.82
Es Count Ss Ch2
01
Es Count Ss Nh2
0
Es Count Sss Ch
01
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
300.063302.079
Molecular Sasa
469.597473.901
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.176215.966
Shadow Ylength
10.32248.82263
Shadow Zlength
3.400414.00716
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)OCOC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O
Molecular Savol
419.58420.882
Molecule Weight
300.28302.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.364710.965636
Admet Solubility
-3.16-3.219
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)OCOC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)O
Herb Alias Names
94942-49-16-Methoxynaringenin5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-, (S)-(2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-oneLMPK12140619AKOS022184707DA-49785B0005-1572665,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-6-METHOXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Minimized Energy
2.538.59
Molecular Weight
300.060
Molecular Volume
218.83230.15
Molecular Weight
300.263302.279
Molecule Formula
C16H12O6C16H14O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6C16H14O6
Molecular Formula
C16H12O6C16H14O6
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
-2.123-2.335
Admet Ext Hepatotoxic
-3.117930.64758
Admet Unknown Alog P98
0
Molecular Surface Area
281.86286.08
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
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.3410.345
Admet Ext Ppb Applicability#Md
10.142111.228
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.67315.1353
Admet Ext Ppb Applicability#Mdpvalue
0.3706830.86728
Molecular Fractional Polar Surface Area
0.3360.341
Admet Ext Hepatotoxic Applicability#Md
10.47629.45305
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0058871e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0286130.249539
Quantitative Estimate Of Drug Likeness（Qed）
0.672