Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42946
- Core Entity Id
- 85957
- Source Entity Count
- 1
- Preferred Name
- 6-Hydroxykaempferol 3-glucoside
- Name En
- Pubchem Id
- 163036627
- Smiles Canonical
- O=c1c(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3760
- Inchikey
- MGWHCXRGFSYPPO-AWULYWAKSA-N
- Inchi
- InChI=1S/C21H20O12/c22-8-3-1-7(2-4-8)19-20(31-6-11-14(25)17(28)18(29)21(30)33-11)16(27)12-10(32-19)5-9(23)13(24)15(12)26/h1-5,11,14,17-18,21-26,28-30H,6H2/t11-,14-,17+,18-,21-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3000
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 206.5900
- Molecular Volume
- 338.5400
- Alogp
- -0.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxykaempferol 3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Hydroxykaempferol 3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009782
Etcm Ingredient
6-Hydroxykaempferol 3-glucoside
Itcmdb Generated
ITX-INGREDIENT-04D3DD88C2BCITX-INGREDIENT-8D763E3DAF3D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05182
Jx
1.63746
Jy
1.74918
Bic
0.74216
Cic
0.99257
Phi
6.4133
Sic
0.80323
Log D
-1.427
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
-0.3
Chi 0
24.0242
Chi 1
15.5951
Chi 2
14.8389
Pmi X
504.958
Energy
40.6
Sc 3 C
15
Sc 3 P
75
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(OC([H])([H])[C@@]([H])(O[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C4=O)c4c(O[H])c1O[H]
Zagreb
180
37 Flag
37
Chi 3 C
2.79805
Chi 3 P
13.4714
Chi V 0
16.6913
Chi V 1
9.64409
Chi V 2
7.45023
C Count
21
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
107.859
Chi 3 Ch
0
Dipole X
7.6594
Dipole Y
3.56775
Dipole Z
0.32448
Iac Mean
1.54496
Is Chiral
0
Tcm Name
枳壳
Chi V 3 C
1.02402
Chi V 3 P
5.27802
Es Sum D O
13.179
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
7
Iac Total
81.883
Jurs Rasa
0.39891
Jurs Rncg
0.08825
Jurs Rncs
1.22929
Jurs Rpcg
0.1198
Jurs Rpcs
0.86804
Jurs Rpsa
0.60108
Jurs Sasa
628.461
Jurs Tasa
250.704
Jurs Tpsa
377.757
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
122.443
Shadow Xz
53.1064
Shadow Yz
41.2136
Shadow Nu
4.1969
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/6-Hydroxykaempferol 3-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
8.4558
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
78.568
Es Sum Ss O
16.209
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 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
6.305
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.282
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.652
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
-297.087
Jurs Dpsa 3
153.494
Jurs Fnsa 1
0.73636
Jurs Fnsa 2
-3.233
Jurs Fnsa 3
-0.21803
Jurs Fpsa 1
0.26363
Jurs Fpsa 2
0.49198
Jurs Fpsa 3
0.0262
Jurs Pnsa 1
462.774
Jurs Pnsa 2
-2031.81
Jurs Pnsa 3
-137.023
Jurs Ppsa 1
165.687
Jurs Ppsa 3
16.4715
Jurs Wnsa 1
290.836
Jurs Wnsa 2
-1276.92
Jurs Wnsa 3
-86.1137
Jurs Wpsa 1
104.128
Jurs Wpsa 3
10.3517
Num Pi Bonds
0
Tcm Name En
ZHI KE
Level1 Name
5.理气药(22-22)
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
-0.603
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.395
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
-0.299
Admet Ext Ppb
-16.9922
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
0
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.30949
Shadow Xyfrac
0.52992
Shadow Xzfrac
0.75968
Shadow Yzfrac
0.74859
Strain Energy
37.9
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
614.679
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1285
Shadow Ylength
13.4896
Shadow Zlength
4.08123
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Molecular Savol
545.155
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.11941
Admet Solubility
-3.808
Minimized Energy
2.7
Molecular Weight
464.100
Molecular Volume
338.54
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
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
-1.441
Admet Ext Hepatotoxic
-4.8502
Admet Unknown Alog P98
0
Molecular Surface Area
413.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
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
0.562
Admet Ext Ppb Applicability#Md
12.7393
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4319
Admet Ext Ppb Applicability#Mdpvalue
0.013145
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
10.0371
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000108
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083048
Quantitative Estimate Of Drug Likeness（Qed）
0.229