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
- 31406
- Core Entity Id
- 38095
- Source Entity Count
- 1
- Preferred Name
- Quercetin-7,4'-diglucoside
- Name En
- Pubchem Id
- 11968881
- 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)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C27H30O17
- Molecular Weight
- 626.5200
- Inchikey
- QZXHFNCQMMUANB-UINLEYECSA-N
- Inchi
- InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/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[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-7,4'-diglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-7,4'-diglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-7,4'-diglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin-7,4'-diglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11E, 13E-Octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11E, 13E-Octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
42900-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
42900-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:131499
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:131499
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2206210
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2206210
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701311392
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701311392
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 4',7-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 4',7-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7,4'-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7,4'-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 7,4a(2)-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7,4a(2)-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 4',7-O-beta-D-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 4',7-O-beta-D-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin 4',7-O-diglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin 4',7-O-diglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11E, 13E-Octadecadienoic acid42900-82-3CHEBI:131499CHEMBL2206210DTXSID701311392Quercetin 4',7-diglucosideQuercetin 7,4'-diglucosideQuercetin 7,4a(2)-diglucosidequercetin 4',7-O-beta-D-diglucosidequercetin 4',7-O-diglucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041689
Tcmid
18331
Pub Chem
1196888173157268
Tcmbank
TCMBANKIN001938
Etcm Ingredient
Quercetin-7,4'-diglucoside
Itcmdb Generated
ITX-INGREDIENT-8D6283D7E7ED
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1
Mol Wt
626.5200000000003
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)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-3.065799999999999
In Ch Ikey
QZXHFNCQMMUANB-UINLEYECSA-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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
Quercetin 7,4'-diglucoside42900-82-3Quercetin 4',7-diglucosidequercetin 4',7-O-diglucosideCHEMBL2206210Quercetin 7,4a(2)-diglucoside11E, 13E-Octadecadienoic acidCHEBI:131499DTXSID701311392quercetin 4',7-O-beta-D-diglucoside
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