Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31268
- Core Entity Id
- 37941
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3,4'-diglucoside
- Name En
- Pubchem Id
- 5320835
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C27H30O17
- Molecular Weight
- 626.5200
- Inchikey
- RPVIQWDFJPYNJM-DEFKTLOSSA-N
- Inchi
- InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)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)O)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
- Cas Id
- Ob Score
- Mol Logp
- -3.0658
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3,4'-diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3,4'-diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3,4'-diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3,4'-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29125-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
29125-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:131498
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:131498
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1098352
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1098352
Role
alias
Source
HERB_v2
Preferred
No
Name
QUERCETIN DIHYDRATE(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
QUERCETIN DIHYDRATE(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,4'-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,4'-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,4a(2)-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,4a(2)-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3,4-di-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3,4-di-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL934200
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL934200
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3,4'-O-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3,4'-O-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29125-80-2CHEBI:131498CHEMBL1098352QUERCETIN DIHYDRATE(RG)Quercetin 3,4'-diglucosideQuercetin 3,4a(2)-diglucosideQuercetin-3,4-di-O-glucosideSCHEMBL934200quercetin 3,4'-O-diglucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041506
Npass
NPC60735
Tcmid
18328
Pub Chem
5320835
Tcmbank
TCMBANKIN005154
Etcm Ingredient
Quercetin-3,4'-diglucoside
Itcmdb Generated
ITX-INGREDIENT-F4240EDCD9D8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)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)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-3.065799999999999
In Ch Ikey
RPVIQWDFJPYNJM-DEFKTLOSSA-N
Num Hdonors
11
Drug Likeness
0.124
Num Hacceptors
17
Isomeric Smiles
C1=CC(=C(C=C1C2=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)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
Quercetin 3,4'-diglucoside29125-80-2QUERCETIN DIHYDRATE(RG)quercetin 3,4'-O-diglucosideQuercetin-3,4-di-O-glucosideSCHEMBL934200CHEMBL1098352Quercetin 3,4a(2)-diglucosideCHEBI:131498
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）
0.124