ITCMDBv1
IngredientID 31414

Quercimeritrin

C21H20O12

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31414
Core Entity Id
38103
Source Entity Count
1
Preferred Name
Quercimeritrin
Name En
Pubchem Id
5282160
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Molecular Formula
C21H20O12
Molecular Weight
464.3790
Inchikey
BBFYUPYFXSSMNV-HMGRVEAOSA-N
Inchi
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
16.1780
Mol Logp
-0.5389
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quercetin 7-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin 7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercimeritrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercimeritrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercimeritrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercimeritrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercimeritrin (6CI,7CI,8CI)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercimeritrin (6Ci,7Ci,8Ci)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercimeritrin (6ci,7ci,8ci)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercimeritrin (6ci,7ci,8ci)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
491-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75710
Role
alias
Source
itcmdb_public
Preferred
No
Name
C.I. 75710
Role
alias
Source
HERB_v2
Preferred
No
Name
QUERCIMETRIN
Role
alias
Source
HERB_v2
Preferred
No
Name
QUERCIMETRIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-7-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-7-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercimeritrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercimeritrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercimeritroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercimeritroside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-177033M1DL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-177033M1DL
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin-7-o-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin-7-o-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Quercetin 7-o-beta-d-glucosideQuercimeritrin (6CI,7CI,8CI)491-50-9A-D-glucopyranosideC.I. 75710QUERCIMETRINQuercetin 7-glucosideQuercetin-7-O-Quercetin-7-O-|A-D-glucopyranosideQuercimeritrosideUNII-177033M1DLquercetin-7-o-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
491-50-9
Herb
HBIN041699HBIN041718HBIN041720
Npass
NPC277205NPC310740
Tcmid
183943555539722
Tcmsp
MOL001695MOL005920MOL005921
Sym Map
SMIT04067SMIT07612
Pub Chem
5282160
Tcmbank
TCMBANKIN038497
Etcm Ingredient
QuercimeritrinQuercimeritrin (6CI,7CI,8CI)
Itcmdb Generated
ITX-INGREDIENT-9135A677AD63ITX-INGREDIENT-9E2A01E78CF0ITX-INGREDIENT-E67595623AF1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Mol Wt
464.3790000000001
Mol Log P
-0.5388999999999997
Version
v1,v2
In Ch Ikey
BBFYUPYFXSSMNV-HMGRVEAOSA-N
Ob Score
16.1782.8482.848465738
Suppress
0
Tcm Name
陆地棉
Tcm Name2
LU DI MIAN
Mol2 Path
/TCM_database/2007_3d_all/18409.mol2
Reference
658, 4416
Num Hdonors
8
Tcm Name En
Upland Cotton
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Molecule Weight
464.41
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
Herb Alias Names
491-50-9QuercimeritrinQuercimeritrosidequercetin-7-o-beta-d-glucopyranosideQuercetin 7-glucosideC.I. 75710Quercetin-7-O-|A-D-glucopyranosideQUERCIMETRINUNII-177033M1DL
Molecular Weight
464.100
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.0070.011
Quantitative Estimate Of Drug Likeness（Qed）
0.229