ITCMDBv1
IngredientID 22784

Isomyricitrin

C21H20O13

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22784
Core Entity Id
28510
Source Entity Count
1
Preferred Name
Isomyricitrin
Name En
Pubchem Id
5318606
Smiles Canonical
O=c1c(O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
Molecular Formula
C21H20O13
Molecular Weight
480.3780
Inchikey
FOHXFLPXBUAOJM-LIBJPBHASA-N
Inchi
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score
1.4330
Mol Logp
-0.8333
Num H Donors
9
Num H Acceptors
13
Num Rotatable Bonds
4
Drug Likeness
0.2080
Polar Surface Area
217.5900
Molecular Volume
341.2800
Alogp
-0.3290

Names

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

Name
Isomyricitrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomyricitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomyricitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomyricitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomyricitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomyricitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-O-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myricetin-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myricetin-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myricetin-3-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myricetin-3-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
横根费菜; 横亘飞彩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HENG GEN FEI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Stonecrop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19833-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19833-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75813
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75813
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1221722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1221722
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomericitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomericitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomyricitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomyricitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Myricetin 3-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricetin 3-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
myricetin 3-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricetin 3-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
myricetin 3-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Myricetin-3-O-Beta-D-Glucopyranoside横根费菜; 横亘飞彩沙菀子HENG GEN FEI CAIOrange StonecropSHA WAN ZI19833-12-65,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneCHEBI:75813CHEMBL1221722IsomericitrinMyricetin 3-beta-D-glucopyranosidemyricetin 3-O-beta-D-glucopyranosidemyricetin 3-O-beta-D-glucoside13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
19833-12-6
Herb
HBIN030967HBIN036115
Npass
NPC110557NPC240431
Tcmid
115483872639376
Tcmsp
MOL006086MOL007227
Sym Map
SMIT07762SMIT08704
Pub Chem
5318606
Tcmbank
TCMBANKIN021270TCMBANKIN056242
Etcm Ingredient
Isomyricitrinmyricetin-3-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5E12F66A221EITX-INGREDIENT-AE6429BF7E63ITX-INGREDIENT-CF07943E18C0ITX-INGREDIENT-DDA743177D56

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97351
Jx
1.751151.76335
Jy
1.872081.87606
Bic
0.72352
Cic
1.11395
Phi
6.625586.65294
Sic
0.78104
Log D
-0.567-1.571
Sc 0
34
Sc 1
37
Sc 2
56
Type
Other ingredients
Alog P
-0.329-0.541
Chi 0
24.8945
Chi 1
16.027
Chi 2
15.3362
In Ch I
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
Mol Wt
480.3780000000001
Pmi X
735.603747.854
Energy
39.1964.31
Sc 3 C
16
Sc 3 P
78
Smiles
c1(O[H])c(O[H])c([H])c(C2=C(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C3([H])[H])C(=O)c4c(c([H])c(O[H])c([H])c4O[H])O2)c([H])c1O[H]c1([H])c(OC(c2c([H])c(O[H])c(O[H])c(O[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])c([H])c1O[H]
Zagreb
186
37 Flag
37
Chi 3 C
3.00797
Chi 3 P
13.6883
Chi V 0
17.061217.36
Chi V 1
10.12859.78344
Chi V 2
7.605698.097
C Count
21
Kappa 1
27.046
Kappa 2
10.7755
Kappa 3
5.21761
Mol Log P
-0.8332999999999995
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
109.553113.291
Chi 3 Ch
0
Dipole X
1.49995.25064
Dipole Y
4.232384.99377
Dipole Z
0.187791.43611
Iac Mean
1.53531.5552
In Ch Ikey
FOHXFLPXBUAOJM-LIBJPBHASA-N
Is Chiral
0
Ob Score
1.4331.4330587662.6836198772.684
Suppress
0
Tcm Name
横根费菜; 横亘飞彩沙菀子
Chi V 3 C
1.091911.20302
Chi V 3 P
5.331985.85204
Es Sum D O
13.26913.324
Es Sum T N
0
E Adj Equ
559.278
E Adj Mag
762.424
Hba Count
34
Hbd Count
9
Iac Total
83.98185.9773
Jurs Rasa
0.379230.38609
Jurs Rncg
0.085080.09134
Jurs Rncs
2.443242.72081
Jurs Rpcg
0.115010.13409
Jurs Rpcs
0.80560.87443
Jurs Rpsa
0.61390.62076
Jurs Sasa
613.32618.688
Jurs Tasa
232.59238.869
Jurs Tpsa
379.818380.73
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
122.992124.061
Shadow Xz
47.947748.4068
Shadow Yz
46.289146.8046
Shadow Nu
3.017333.14834
Tcm Name2
HENG GEN FEI CAI
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/myricetin-3-O-beta-D-glucopyranoside.mol2/TCM_database/2003_3d_all/4467.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.494237.38711
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
89.01589.591
Es Sum Ss O
11.35716.334
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.493224.5319
Kappa 2 Am
9.197259.22064
Kappa 3 Am
4.307944.32119
Num Hdonors
9
Num Chains
12
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
3.6623.807
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.292-4.596
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.988-2.273
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
-315.276-341.899
Jurs Dpsa 3
150.891153.835
Jurs Fnsa 1
0.757020.7763
Jurs Fnsa 2
-3.3652-3.50148
Jurs Fnsa 3
-0.22352-0.22429
Jurs Fpsa 1
0.223690.24297
Jurs Fpsa 2
0.372790.47231
Jurs Fpsa 3
0.020370.02653
Jurs Pnsa 1
464.298480.293
Jurs Pnsa 2
-2082.01-2147.52
Jurs Pnsa 3
-137.558-138.287
Jurs Ppsa 1
138.395149.022
Jurs Ppsa 3
12.604416.2763
Jurs Wnsa 1
284.763297.152
Jurs Wnsa 2
-1288.11-1317.12
Jurs Wnsa 3
-84.3672-85.5565
Jurs Wpsa 1
85.62391.3979
Jurs Wpsa 3
7.798199.98255
Num Pi Bonds
0
Tcm Name En
Orange Stonecrop SHA WAN ZI
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
222.5231.43
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
9
Es Count Ss O
23
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.732-0.775
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.071-8.64
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1213
Num H Donors
9
Admet Alog P98
-0.329-0.542
Admet Ext Ppb
-17.7329-9.39759
Drug Likeness
0.208
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
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
13
Num Fragments
1
Num Hydrogens
2022
Num Ring Bonds
23
Organic Count
34
Rad Of Gyration
3.957943.98649
Shadow Xyfrac
0.586650.59619
Shadow Xzfrac
0.658660.66473
Shadow Yzfrac
0.684570.68914
Strain Energy
36.1844.63
Es Count Ss Ch2
12
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
478.111480.09
Molecular Sasa
624.314632.404
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.820515.1415
Shadow Ylength
13.919713.9663
Shadow Zlength
4.809354.91179
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
554.287559.893
Molecule Weight
480.41
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
1213
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30427-3.19189
Admet Solubility
-4.065-4.667
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
19833-12-6myricetin 3-O-beta-D-glucopyranosideCHEBI:758135,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-oneCHEMBL1221722myricetin 3-O-beta-D-glucosideMyricetin 3-beta-D-glucopyranosideIsomericitrin5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Minimized Energy
19.683.01
Molecular Weight
480.090
Molecular Volume
341.28355
Molecular Weight
478.403480.376
Num Macro Chains
0
Molecular Formula
C21H20O13
Molecular Formula
C21H20O13C22H22O12
Molecular Formula
C21H20O13
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
375.066381.097
Num Bridge Head Atoms
0
Num Chain Assemblies
12
Num Meso Stereo Atoms
0
Molecular Solubility
-0.827-0.979
Admet Ext Hepatotoxic
-0.011896-3.20735
Admet Unknown Alog P98
0
Molecular Surface Area
424.51427.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
9
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1213
Molecular Polar Surface Area
217.59226.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.5930.61
Admet Ext Ppb Applicability#Md
12.717914.9869
Fda Maximum Daily Dose (Fdamdd)
0.0230.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.693119.8136
Admet Ext Ppb Applicability#Mdpvalue
0.0000010.014045
Molecular Fractional Polar Surface Area
0.5080.534
Admet Ext Hepatotoxic Applicability#Md
10.709811.2092
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003120.014967
Quantitative Estimate Of Drug Likeness（Qed）
0.208