ITCMDBv1
IngredientID 31276

Quercetin-3,7-diglucoside

C27H30O17

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31276
Core Entity Id
37950
Source Entity Count
1
Preferred Name
Quercetin-3,7-diglucoside
Name En
Pubchem Id
10121947
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)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula
C27H30O17
Molecular Weight
626.5200
Inchikey
BNSCASRSSGJHQH-DEFKTLOSSA-N
Inchi
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@H](C(O5)CO)O)O)O)O)O
Cas Id
Ob Score
5.8550
Mol Logp
-3.0658
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
7
Drug Likeness
0.1160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Quercetin-3,7-Di-O-Beta-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3,7-Di-O-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3,7-Diglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3,7-di-O-beta-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercetin-3,7-di-O-beta-d-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3,7-di-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3,7-di-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3,7-diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3,7-diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3,7-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercetin-3,7-diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-beta-d-galactoside-7-o-beta-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-beta-d-galactoside-7-o-beta-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
扶桑花，野菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU SANG HUA，YE JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hibiscus Flower，Indian Wild Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,7-Diglucosylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Diglucosylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6892-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6892-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:131497
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:131497
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90218990
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90218990
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112053
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112053
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,7-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,7-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-galactoside-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-galactoside-7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3,7-O-beta-diglucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3,7-O-beta-diglucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
S2L05XBF3A
Role
alias
Source
itcmdb_public
Preferred
No
Name
S2L05XBF3A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S2L05XBF3A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S2L05XBF3A
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3,7-O-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin 3,7-O-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin-3,7-di-O-β-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin-3,7-diglucoside
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin-3-o-β-d-galactoside-7-o-β-glucoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Quercetin-3,7-Di-O-Beta-D-GlucosideQuercetin-3-o-beta-d-galactoside-7-o-beta-glucoside扶桑花，野菊花FU SANG HUA，YE JU HUAChinese Hibiscus Flower，Indian Wild Chrysanthemum Flower3,7-Diglucosylquercetin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-6892-74-6CHEBI:131497DTXSID90218990LMPK12112053Quercetin 3,7-diglucosideQuercetin 3-galactoside-7-glucosideQuercetin-3,7-O-beta-diglucopyranosideS2L05XBF3AUNII-S2L05XBF3Aquercetin 3,7-O-diglucosidequercetin-3,7-di-O-β-D-glucosidequercetin-3-o-β-d-galactoside-7-o-β-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041515HBIN041518HBIN041628
Npass
NPC136042
Tcmid
183301834242871
Tcmsp
MOL002766
Sym Map
SMIT04954SMIT17397
Pub Chem
1012194744259103
Tcmbank
TCMBANKIN053201TCMBANKIN058139
Etcm Ingredient
Quercetin-3,7-di-O-beta-d-glucosideQuercetin-3,7-diglucoside
Itcmdb Generated
ITX-INGREDIENT-25E650D0FF69ITX-INGREDIENT-2C4F87651134ITX-INGREDIENT-4B3E79E35EB2ITX-INGREDIENT-8235BE7DBDBD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18+,20+,21?,22?,23?,26-,27+/m1/s1
Mol Wt
626.5200000000004
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)OC5C(C(C(C(O5)CO)O)O)O)O)Oc1(O[H])c([H])c(C(Oc(c([H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O2)c([H])c3O[H])c3C4=O)=C4O[C@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@ @]([H])(C([H])([H])O[H])O5)c([H])c([H])c1O[H]
Mol Log P
-3.065799999999999
Version
v1,v2
In Ch Ikey
BNSCASRSSGJHQH-DEFKTLOSSA-NBNSCASRSSGJHQH-ZUHAHAJGSA-N
Ob Score
5.8555.8551365.855136174
Suppress
0
Tcm Name
扶桑花，野菊花
Tcm Name2
FU SANG HUA，YE JU HUA
Mol2 Path
/TCM_database/2003_3d_all/7203.mol2
Reference
6, 4214
Num Hdonors
11
Tcm Name En
Chinese Hibiscus Flower，Indian Wild Chrysanthemum Flower
Drug Likeness
0.116
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@H](C(O5)CO)O)O)O)O)OC1=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Molecule Weight
626.57
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)OC5C(C(C(C(O5)CO)O)O)O)O)O
Herb Alias Names
Quercetin 3,7-diglucoside6892-74-63,7-DiglucosylquercetinUNII-S2L05XBF3AS2L05XBF3AQuercetin-3,7-O-beta-diglucopyranoside4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-quercetin 3,7-O-diglucosideCHEBI:131497DTXSID90218990
Molecular Weight
626.150
Molecular Weight
626.5 g/mol
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Molecular Formula
C27H30O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.116