ITCMDBv1
IngredientID 8892

8-hydroxyluteolin-8-beta-d-glucopranoside

C17H16N2O3

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8892
Core Entity Id
13052
Source Entity Count
1
Preferred Name
8-hydroxyluteolin-8-beta-d-glucopranoside
Name En
Pubchem Id
53318255
Smiles Canonical
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Molecular Formula
C17H16N2O3
Molecular Weight
296.3260
Inchikey
HGJWHBPJAFALEV-UHFFFAOYSA-N
Inchi
InChI=1S/C17H16N2O3/c1-21-12-7-14-13(17(8-12)22-2)9-15(19-14)16(20)6-11-4-3-5-18-10-11/h3-5,7-10,19H,6H2,1-2H3
Isomeric Smiles
COC1=CC2=C(C=C(N2)C(=O)CC3=CN=CC=C3)C(=C1)OC
Cas Id
Ob Score
Mol Logp
3.0055
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.7350
Polar Surface Area
206.5900
Molecular Volume
327.5600
Alogp
-0.0040

Names

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

Name
8-Hydroxyluteolin-8-beta-D-glucopranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Hydroxyluteolin-8-beta-D-glucopranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-hydroxyluteolin-8-beta-d-glucopranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-hydroxyluteolin-8-beta-d-glucopranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
浮萍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU PING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Duckwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4,6-Dimethoxy-1H-indol-2-yl)-2-pyridin-3-yl-ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4,6-Dimethoxy-1H-indol-2-yl)-2-pyridin-3-yl-ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50336450
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50336450
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1668397
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668397
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

浮萍FU PINGCommon Duckwood1-(4,6-Dimethoxy-1H-indol-2-yl)-2-pyridin-3-yl-ethanoneBDBM50336450CHEMBL1668397

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013784
Tcmid
1035331211
Sym Map
SMIT15874
Pub Chem
53318255
Tcmbank
TCMBANKIN024734
Etcm Ingredient
8-Hydroxyluteolin-8--beta-D-glucopranoside8-Hydroxyluteolin-8-beta-D-glucopranoside
Itcmdb Generated
ITX-INGREDIENT-1CD7A137D62EITX-INGREDIENT-B5969A0861B6ITX-INGREDIENT-F7C676422A28

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.02894
Jx
1.64778
Jy
1.76165
Bic
0.73797
Cic
1.01544
Phi
6.4133
Sic
0.79869
Log D
-0.496
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
-0.004
Chi 0
24.0242
Chi 1
15.6163
Chi 2
14.809
In Ch I
InChI=1S/C17H16N2O3/c1-21-12-7-14-13(17(8-12)22-2)9-15(19-14)16(20)6-11-4-3-5-18-10-11/h3-5,7-10,19H,6H2,1-2H3
Mol Wt
296.326
Pmi X
470.543
Energy
42.33
Sc 3 C
15
Sc 3 P
75
Smiles
c1([H])c(O[H])c(C(=O)C([H])=C(c2c([H])c([H])c(O[H])c(O[H])c2[H])O3)c3c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c1O[H]
Zagreb
180
Chi 3 C
2.8058
Chi 3 P
13.2384
Chi V 0
16.6913
Chi V 1
9.64317
Chi V 2
7.44158
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
Mol Log P
3.005500000000001
Sc 3 Ch
0
Alog P Mr
107.948
Chi 3 Ch
0
Dipole X
7.57493
Dipole Y
1.25066
Dipole Z
-0.37736
Iac Mean
1.54496
In Ch Ikey
HGJWHBPJAFALEV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
浮萍
Chi V 3 C
1.03392
Chi V 3 P
5.2585
Es Sum D O
12.703
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.41514
Jurs Rncg
0.0909
Jurs Rncs
3.4675
Jurs Rpcg
0.1073
Jurs Rpcs
0.75159
Jurs Rpsa
0.58485
Jurs Sasa
632.408
Jurs Tasa
262.539
Jurs Tpsa
369.869
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
120.937
Shadow Xz
54.2287
Shadow Yz
39.8586
Shadow Nu
3.59599
Tcm Name2
FU PING
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/4085.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.68675
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
79.231
Es Sum Ss O
16.382
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.98136
Kappa 3 Am
4.2142
Num Hdonors
1
Num Chains
11
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
4.393
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.502
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.002
Es Sum Dss C
-0.888
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.491
Jurs Dpsa 3
152.002
Jurs Fnsa 1
0.70516
Jurs Fnsa 2
-3.05279
Jurs Fnsa 3
-0.21568
Jurs Fpsa 1
0.29483
Jurs Fpsa 2
0.53136
Jurs Fpsa 3
0.02467
Jurs Pnsa 1
445.949
Jurs Pnsa 2
-1930.6
Jurs Pnsa 3
-136.398
Jurs Ppsa 1
186.458
Jurs Ppsa 3
15.6046
Jurs Wnsa 1
282.022
Jurs Wnsa 2
-1220.93
Jurs Wnsa 3
-86.2589
Jurs Wpsa 1
117.918
Jurs Wpsa 3
9.86845
Num Pi Bonds
0
Tcm Name En
Common Duckwood
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.726
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.267
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
-0.004
Admet Ext Ppb
-19.1184
Drug Likeness
0.735
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
0
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.91157
Shadow Xyfrac
0.59132
Shadow Xzfrac
0.68382
Shadow Yzfrac
0.70081
Strain Energy
42.06
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
464.095
Molecular Sasa
616.93
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.887
Shadow Ylength
12.1111
Shadow Zlength
4.69605
Admet Bbb Level
4
Isomeric Smiles
COC1=CC2=C(C=C(N2)C(=O)CC3=CN=CC=C3)C(=C1)OC
Molecular Savol
548.034
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99304
Admet Solubility
-4.039
Canonical Smiles
COC1=CC2=C(C=C(N2)C(=O)CC3=CN=CC=C3)C(=C1)OC
Herb Alias Names
CHEMBL1668397BDBM503364501-(4,6-Dimethoxy-1H-indol-2-yl)-2-pyridin-3-yl-ethanone
Minimized Energy
0.27
Molecular Weight
464.100
Molecular Volume
327.56
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C17H16N2O3
Num Rotatable Bonds
5
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
4
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.131
Admet Ext Hepatotoxic
-3.80812
Admet Unknown Alog P98
0
Molecular Surface Area
413.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.56
Admet Ext Ppb Applicability#Md
12.843
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8915
Admet Ext Ppb Applicability#Mdpvalue
0.009456
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
10.7662
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012692
Quantitative Estimate Of Drug Likeness（Qed）
0.229