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Herb: 7Ingredient: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31285
- Core Entity Id
- 37960
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-beta-d-xylopyranoside
- Name En
- Pubchem Id
- 5481217
- Smiles Canonical
- O=c1c(O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Molecular Formula
- C20H18O11
- Molecular Weight
- 434.3530
- Inchikey
- PZZRDJXEMZMZFD-ZMQFRBSTSA-N
- Inchi
- InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17+,20+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1002
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2770
- Polar Surface Area
- 186.3600
- Molecular Volume
- 309.7200
- Alogp
- 0.2110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-beta-D-xylopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3-beta-D-xylopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercetin-3-beta-d-xylopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-beta-d-xylopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鬼箭锦鸡儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI JIAN JIN JI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shagspine Peashrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3349974
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3349974
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-.beta.-D-xylopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-.beta.-D-xylopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鬼箭锦鸡儿GUI JIAN JIN JI ERShagspine Peashrub2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-oneCHEMBL3349974Quercetin 3-O-.beta.-D-xylopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041526
Npass
NPC69938
Tcmid
1839231888
Sym Map
SMIT17404
Pub Chem
5481217
Tcmbank
TCMBANKIN057063
Etcm Ingredient
Quercetin-3-beta-D-xylopyranoside
Itcmdb Generated
ITX-INGREDIENT-6D5A257CB5ECITX-INGREDIENT-7EEF10F48F16
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97791
Jx
1.72738
Jy
1.84456
Bic
0.7377
Cic
0.97628
Phi
5.71965
Sic
0.80293
Log D
-0.421
Sc 0
31
Sc 1
34
Sc 2
51
Alog P
0.211
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.1102
In Ch I
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17+,20+/m1/s1
Mol Wt
434.3530000000001
Pmi X
576.112
Energy
37.75
Sc 3 C
14
Sc 3 P
70
Smiles
c1(O[H])c([H])c(C(Oc(c([H])c(O[H])c([H])c2O[H])c2C3=O)=C3O[C@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O4)c([H])c([H])c1O[H]
Zagreb
170
Chi 3 C
2.69211
Chi 3 P
12.3704
Chi V 0
15.6667
Chi V 1
9.04658
Chi V 2
6.99906
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Mol Log P
0.1001999999999997
Sc 3 Ch
0
Alog P Mr
101.896
Chi 3 Ch
0
Dipole X
2.18089
Dipole Y
6.48282
Dipole Z
2.33882
Iac Mean
1.54224
In Ch Ikey
PZZRDJXEMZMZFD-ZMQFRBSTSA-N
Is Chiral
0
Tcm Name
鬼箭锦鸡儿
Chi V 3 C
0.95913
Chi V 3 P
4.8435
Es Sum D O
13.145
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
7
Iac Total
75.5698
Jurs Rasa
0.42752
Jurs Rncg
0.09842
Jurs Rncs
4.51348
Jurs Rpcg
0.13219
Jurs Rpcs
0.89401
Jurs Rpsa
0.57247
Jurs Sasa
586.406
Jurs Tasa
250.704
Jurs Tpsa
335.701
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
111.006
Shadow Xz
49.4956
Shadow Yz
45.8073
Shadow Nu
3.12519
Tcm Name2
GUI JIAN JIN JI ER
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/7218.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.22865
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
68.894
Es Sum Ss O
16.325
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.6733
Kappa 2 Am
8.18099
Kappa 3 Am
3.90799
Num Hdonors
7
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
5.498
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.439
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.738
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
-318.795
Jurs Dpsa 3
136.96
Jurs Fnsa 1
0.77182
Jurs Fnsa 2
-3.04177
Jurs Fnsa 3
-0.20849
Jurs Fpsa 1
0.22817
Jurs Fpsa 2
0.38591
Jurs Fpsa 3
0.02507
Jurs Pnsa 1
452.6
Jurs Pnsa 2
-1783.71
Jurs Pnsa 3
-122.256
Jurs Ppsa 1
133.806
Jurs Ppsa 3
14.7045
Jurs Wnsa 1
265.407
Jurs Wnsa 2
-1045.98
Jurs Wnsa 3
-71.6913
Jurs Wpsa 1
78.4643
Jurs Wpsa 3
8.62279
Num Pi Bonds
0
Tcm Name En
Shagspine Peashrub
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
-0.393
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.295
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
0.211
Admet Ext Ppb
-8.57977
Drug Likeness
0.277
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 Hacceptors
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.9071
Shadow Xyfrac
0.51723
Shadow Xzfrac
0.67052
Shadow Yzfrac
0.66704
Strain Energy
36.32
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.085
Molecular Sasa
584.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1885
Shadow Ylength
14.1301
Shadow Zlength
4.86
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Savol
519.374
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.4988
Admet Solubility
-3.556
Canonical Smiles
C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
CHEMBL3349974Quercetin 3-O-.beta.-D-xylopyranoside2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
Minimized Energy
1.43
Molecular Weight
434.080
Molecular Volume
309.72
Molecular Weight
434.35
Num Macro Chains
0
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Molecular Formula
C20H18O11
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.42
Admet Ext Hepatotoxic
-0.611583
Admet Unknown Alog P98
0
Molecular Surface Area
384.87
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
0.53
Admet Ext Ppb Applicability#Md
20.8222
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7687
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.484
Admet Ext Hepatotoxic Applicability#Md
10.0695
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000524
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0773
Quantitative Estimate Of Drug Likeness（Qed）
0.277