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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8910
- Core Entity Id
- 13071
- Source Entity Count
- 1
- Preferred Name
- 8-methoxy-5-o-glucoside flavone
- Name En
- Pubchem Id
- 5319440
- Smiles Canonical
- COC1=C2C(=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4
- Molecular Formula
- C22H22O9
- Molecular Weight
- 430.4090
- Inchikey
- DGLBFMRIIDZOJI-QKYBYQKWSA-N
- Inchi
- InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1
- Isomeric Smiles
- COC1=C2C(=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 0.6473
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4590
- Polar Surface Area
- 134.9100
- Molecular Volume
- 319.6700
- Alogp
- 0.9480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Methoxy-5-O-Glucoside Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Methoxy-5-O-glucoside flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-methoxy-5-o-glucoside flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-methoxy-5-o-glucoside flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-methoxy-5-o-glucoside flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY3A
Role
alias
Source
TCMBank
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneAC1NSY3A黄芩HUANG QINBaikal Skullcap
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013807
Npass
NPC136745
Tcmid
13935
Sym Map
SMIT16503
Pub Chem
5319440
Tcmbank
TCMBANKIN016632TCMBANKIN054419
Etcm Ingredient
8-Methoxy-5-O-glucoside flavone
Itcmdb Generated
ITX-INGREDIENT-168B54E20C96ITX-INGREDIENT-FD6C4F9B6B26
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.04243
Jx
1.60516
Jy
1.70858
Bic
0.74966
Cic
0.91176
Phi
6.27941
Sic
0.81596
Log D
0.948
Sc 0
31
Sc 1
34
Sc 2
49
Type
Other ingredients
Alog P
0.948
Chi 0
22.1206
Chi 1
14.9391
Chi 2
13.331
In Ch I
InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1
Mol Wt
430.4090000000002
Pmi X
261.575
Energy
45.25
Sc 3 C
12
Sc 3 P
69
Smiles
COC1=C2C(=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4
Zagreb
166
Chi 3 C
2.06024
Chi 3 P
12.1811
Chi V 0
16.5428
Chi V 1
9.61709
Chi V 2
7.12613
Kappa 1
24.1349
Kappa 2
10.5081
Kappa 3
4.94013
Mol Log P
0.6472999999999991
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
107.634
Chi 3 Ch
0
Dipole X
-3.35786
Dipole Y
1.3689
Dipole Z
-0.21859
Iac Mean
1.48746
In Ch Ikey
DGLBFMRIIDZOJI-QKYBYQKWSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄芩
Chi V 3 C
0.84254
Chi V 3 P
5.17373
Es Sum D O
12.993
Es Sum T N
0
E Adj Equ
484.115
E Adj Mag
648.242
Hba Count
5
Hbd Count
4
Iac Total
78.8355
Jurs Rasa
0.62892
Jurs Rncg
0.11266
Jurs Rncs
5.64964
Jurs Rpcg
0.12913
Jurs Rpcs
1.02928
Jurs Rpsa
0.37107
Jurs Sasa
619.062
Jurs Tasa
389.34
Jurs Tpsa
229.721
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
117.314
Shadow Xz
58.1523
Shadow Yz
36.9556
Shadow Nu
4.38559
Tcm Name2
HUANG QIN
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/5395.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.63275
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
39.526
Es Sum Ss O
22.344
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7504
Kappa 2 Am
8.94982
Kappa 3 Am
4.05389
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.038
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.204
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.316
Es Sum Dss C
-0.084
Es Sum S Ch3
1.432
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-205.086
Jurs Dpsa 3
109.897
Jurs Fnsa 1
0.66564
Jurs Fnsa 2
-2.3251
Jurs Fnsa 3
-0.15094
Jurs Fpsa 1
0.33435
Jurs Fpsa 2
0.50073
Jurs Fpsa 3
0.02658
Jurs Pnsa 1
412.074
Jurs Pnsa 2
-1439.37
Jurs Pnsa 3
-93.4389
Jurs Ppsa 1
206.988
Jurs Ppsa 3
16.4583
Jurs Wnsa 1
255.099
Jurs Wnsa 2
-891.061
Jurs Wnsa 3
-57.8444
Jurs Wpsa 1
128.138
Jurs Wpsa 3
10.1887
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
Admet Psa 2 D
136.283
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.601
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.341
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.948
Admet Ext Ppb
-10.5994
Drug Likeness
0.459
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.73562
Shadow Xyfrac
0.54974
Shadow Xzfrac
0.75828
Shadow Yzfrac
0.75948
Strain Energy
43.85
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
430.126
Molecular Sasa
614.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3393
Shadow Ylength
11.6361
Shadow Zlength
4.1817
Admet Bbb Level
4
Isomeric Smiles
COC1=C2C(=C(C=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4
Molecular Savol
542.323
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.3266
Admet Solubility
-2.669
Canonical Smiles
COC1=C2C(=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4
Minimized Energy
1.4
Molecular Weight
430.130
Molecular Volume
319.67
Molecular Weight
430.405
Num Macro Chains
0
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Molecular Formula
C22H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.236
Admet Ext Hepatotoxic
-5.11603
Admet Unknown Alog P98
0
Molecular Surface Area
403.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
12.71
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.1508
Admet Ext Ppb Applicability#Mdpvalue
0.014393
Molecular Fractional Polar Surface Area
0.334
Admet Ext Hepatotoxic Applicability#Md
11.231
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002898
Quantitative Estimate Of Drug Likeness（Qed）
0.459