ITCMDBv1
IngredientID 4694

3-o-beta-d-glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone

C22H22O11

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4694
Core Entity Id
8408
Source Entity Count
1
Preferred Name
3-o-beta-d-glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone
Name En
Pubchem Id
6325265
Smiles Canonical
COc1ccc(O)c2c(=O)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)cc3)oc12
Molecular Formula
C22H22O11
Molecular Weight
462.4030
Inchikey
DGFSFKKSQBFXJK-OTYHPPEBSA-N
Inchi
InChI=1S/C22H22O11/c1-30-12-7-6-11(25)14-16(27)21(19(32-20(12)14)9-2-4-10(24)5-3-9)33-22-18(29)17(28)15(26)13(8-23)31-22/h2-7,13,15,17-18,22-26,28-29H,8H2,1H3/t13-,15-,17+,18-,22+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.1680
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
175.3600
Molecular Volume
337.8500
Alogp
0.1680

Names

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

Name
3-O-Beta-D-Glucopyranosyl-5,9,4`-Trihydroxy-8-Methoxy-Flavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O--beta-D-Glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-Beta-D-Glucopyranosyl-5,9,4`-Trihydroxy-8-Methoxy-Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-beta-D-Glucopyranosyl-5,9,4`-trihydroxy-8-methoxy-flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-beta-d-glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-beta-d-glucopyranosyl-5,9,4`-trihydroxy-8-methoxy-flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-Beta-D-Glucopyranosyl-5,9,4`-Trihydroxy-8-Methoxy-Flavone3-O--beta-D-Glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone麻黄(草麻黄)MA HUANGChinese Ephedra

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009212HBIN009213
Tcmid
256728743
Sym Map
SMIT15635SMIT18926
Tcmbank
TCMBANKIN048748
Etcm Ingredient
3-O--beta-D-Glucopyranosyl-5,9,4'-trihydroxy-8-methoxyflavone3-O-beta-D-Glucopyranosyl-5,9,4`-trihydroxy-8-methoxy-flavone
Itcmdb Generated
ITX-INGREDIENT-42E9E6A1D404ITX-INGREDIENT-70AB24844DB7

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0438
Jx
1.72391
Jy
1.84304
Bic
0.7407
Cic
1.00059
Phi
6.69852
Sic
0.80164
Log D
-0.257
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
0.168
Chi 0
23.8611
Chi 1
15.7605
Chi 2
14.3838
Pmi X
587.629
Energy
41
Sc 3 C
14
Sc 3 P
75
Smiles
c1([H])c(OC([H])([H])[H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
178
Chi 3 C
2.4802
Chi 3 P
13.1675
Chi V 0
17.2825
Chi V 1
9.89764
Chi V 2
7.4425
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
5.11999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
110.934
Chi 3 Ch
0
Dipole X
8.11616
Dipole Y
0.85625
Dipole Z
0.21908
Iac Mean
1.52192
Is Chiral
0
Suppress
0
Tcm Name
麻黄(草麻黄)
Chi V 3 C
0.95794
Chi V 3 P
5.37507
Es Sum D O
13.407
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
6
Iac Total
83.706
Jurs Rasa
0.5534
Jurs Rncg
0.09658
Jurs Rncs
2.69065
Jurs Rpcg
0.12647
Jurs Rpcs
0.94695
Jurs Rpsa
0.44659
Jurs Sasa
608.397
Jurs Tasa
336.688
Jurs Tpsa
271.71
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
122.373
Shadow Xz
51.1793
Shadow Yz
45.3256
Shadow Nu
3.29855
Tcm Name2
MA HUANG
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/3448.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
8.16415
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
59.743
Es Sum Ss O
22.094
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.36542
Kappa 3 Am
4.22759
Num Chains
10
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
8.201
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.372
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.471
Es Sum S Ch3
1.351
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.71
Jurs Dpsa 3
120.386
Jurs Fnsa 1
0.67645
Jurs Fnsa 2
-2.75632
Jurs Fnsa 3
-0.16922
Jurs Fpsa 1
0.32354
Jurs Fpsa 2
0.5722
Jurs Fpsa 3
0.02865
Jurs Pnsa 1
411.553
Jurs Pnsa 2
-1676.93
Jurs Pnsa 3
-102.951
Jurs Ppsa 1
196.844
Jurs Ppsa 3
17.4353
Jurs Wnsa 1
250.388
Jurs Wnsa 2
-1020.24
Jurs Wnsa 3
-62.6351
Jurs Wpsa 1
119.759
Jurs Wpsa 3
10.6076
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra
Admet Psa 2 D
177.914
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.695
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.096
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.168
Admet Ext Ppb
-16.9769
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
0
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.81663
Shadow Xyfrac
0.56564
Shadow Xzfrac
0.68776
Shadow Yzfrac
0.69107
Strain Energy
39.37
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
462.116
Molecular Sasa
631.594
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6671
Shadow Ylength
13.8088
Shadow Zlength
4.74969
Admet Bbb Level
4
Molecular Savol
557.709
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.99012
Admet Solubility
-3.1
Minimized Energy
1.63
Molecular Weight
462.120
Molecular Volume
337.85
Molecular Weight
462.403
Num Macro Chains
0
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.321
Admet Ext Hepatotoxic
-3.67114
Admet Unknown Alog P98
0
Molecular Surface Area
425.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.444
Admet Ext Ppb Applicability#Md
12.9597
Fda Maximum Daily Dose (Fdamdd)
0.0030.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5624
Admet Ext Ppb Applicability#Mdpvalue
0.006433
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
10.9291
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007748
Quantitative Estimate Of Drug Likeness（Qed）
0.302