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
- 31277
- Core Entity Id
- 37951
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3,7-diglucuronide
- Name En
- Pubchem Id
- 44259246
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
- Molecular Formula
- C27H26O19
- Molecular Weight
- 654.4860
- Inchikey
- RJXRCQLCSPIUMK-QPVOSLSQSA-N
- Inchi
- InChI=1S/C27H26O19/c28-8-2-1-6(3-9(8)29)20-21(44-27-19(37)15(33)17(35)23(46-27)25(40)41)13(31)12-10(30)4-7(5-11(12)43-20)42-26-18(36)14(32)16(34)22(45-26)24(38)39/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15?,16-,17-,18?,19?,22?,23?,26+,27+/m0/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)C(=O)O)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.8812
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3,7-diglucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetin-3,7-diglucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3,7-diglucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin-3,7-diglucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12112202
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112202
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,7-diglucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,7-diglucuronide
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12112202Quercetin 3,7-diglucuronide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041516
Tcmid
18332
Pub Chem
44259246
Tcmbank
TCMBANKIN005426
Etcm Ingredient
Quercetin-3,7-diglucuronide
Itcmdb Generated
ITX-INGREDIENT-7D94400D1B0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H26O19/c28-8-2-1-6(3-9(8)29)20-21(44-27-19(37)15(33)17(35)23(46-27)25(40)41)13(31)12-10(30)4-7(5-11(12)43-20)42-26-18(36)14(32)16(34)22(45-26)24(38)39/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15?,16-,17-,18?,19?,22?,23?,26+,27+/m0/s1
Mol Wt
654.4860000000004
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
Mol Log P
-2.881199999999998
In Ch Ikey
RJXRCQLCSPIUMK-QPVOSLSQSA-N
Num Hdonors
11
Drug Likeness
0.114
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)C(=O)O)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)C(=O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
Herb Alias Names
Quercetin 3,7-diglucuronideLMPK12112202
Molecular Weight
654.110
Molecular Weight
654.5 g/mol
Molecular Formula
C27H26O19
Molecular Formula
C27H26O19
Molecular Formula
C27H26O19
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.114