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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31281
- Core Entity Id
- 37956
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-alpha-l-rhamnohuranoside
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3770
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.5890
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 186.3600
- Molecular Volume
- 331.6800
- Alogp
- 0.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-Alpha-L-Rhamnohuranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-Alpha-L-Rhamnohuranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-alpha-L-rhamnohuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3-alpha-l-rhamnohuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-alpha-l-rhamnohuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin-3-alpha-l-rhamnohuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041522
Tcmid
31885
Sym Map
SMIT19459
Tcmbank
TCMBANKIN044512
Etcm Ingredient
Quercetin-3-alpha-L-rhamnohuranoside
Itcmdb Generated
ITX-INGREDIENT-57EE4F33F01F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01531
Jx
1.72262
Jy
1.83763
Bic
0.73997
Cic
0.98468
Phi
5.95819
Sic
0.80306
Log D
-0.043
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
0.589
Chi 0
23.3171
Chi 1
15.0783
Chi 2
14.6991
Pmi X
672.028
Energy
60.72
Sc 3 C
15
Sc 3 P
73
Zagreb
176
Chi 3 C
2.92582
Chi 3 P
12.5866
Chi V 0
16.537
Chi V 1
9.49604
Chi V 2
7.43968
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.89772
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.315
Chi 3 Ch
0
Dipole X
1.88088
Dipole Y
4.62632
Dipole Z
1.51728
Iac Mean
1.53253
Is Chiral
0
Suppress
0
Chi V 3 C
1.08136
Chi V 3 P
5.12134
Es Sum D O
13.21
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.46891
Jurs Rncg
0.09828
Jurs Rncs
4.44405
Jurs Rpcg
0.13129
Jurs Rpcs
0.85617
Jurs Rpsa
0.53108
Jurs Sasa
600.579
Jurs Tasa
281.62
Jurs Tpsa
318.959
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
112.609
Shadow Xz
48.2727
Shadow Yz
48.7609
Shadow Nu
2.53144
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/7213.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.21946
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
69.484
Es Sum Ss O
16.583
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.42256
Kappa 3 Am
4.01558
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.51
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.444
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.739
Es Sum S Ch3
1.335
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.985
Jurs Dpsa 3
131.234
Jurs Fnsa 1
0.80053
Jurs Fnsa 2
-3.1813
Jurs Fnsa 3
-0.19636
Jurs Fpsa 1
0.19946
Jurs Fpsa 2
0.33968
Jurs Fpsa 3
0.02215
Jurs Pnsa 1
480.782
Jurs Pnsa 2
-1910.62
Jurs Pnsa 3
-117.929
Jurs Ppsa 1
119.797
Jurs Ppsa 3
13.3046
Jurs Wnsa 1
288.748
Jurs Wnsa 2
-1147.48
Jurs Wnsa 3
-70.8257
Jurs Wpsa 1
71.9476
Jurs Wpsa 3
7.99047
Num Pi Bonds
0
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.11
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.589
Admet Ext Ppb
-8.83867
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
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
20
Num Ring Bonds
22
Organic Count
32
Rad Of Gyration
3.86255
Shadow Xyfrac
0.58175
Shadow Xzfrac
0.6172
Shadow Yzfrac
0.63768
Strain Energy
38.73
Es Count Ss Ch2
0
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
448.101
Molecular Sasa
599.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0709
Shadow Ylength
13.7567
Shadow Zlength
5.55843
Admet Bbb Level
4
Molecular Savol
531.424
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.90715
Admet Solubility
-3.785
Minimized Energy
21.99
Molecular Weight
448.100
Molecular Volume
331.68
Molecular Weight
448.377
Num Macro Chains
0
Molecular Formula
C21H20O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.92
Admet Ext Hepatotoxic
0.818887
Admet Unknown Alog P98
0
Molecular Surface Area
403.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.517
Admet Ext Ppb Applicability#Md
12.9136
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2313
Admet Ext Ppb Applicability#Mdpvalue
0.007505
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
10.9123
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000175
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008162
Quantitative Estimate Of Drug Likeness（Qed）
0.275