Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31399
- Core Entity Id
- 38088
- Source Entity Count
- 1
- Preferred Name
- Quercetin-3-sulphate
- Name En
- Pubchem Id
- 25164913
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O
- Molecular Formula
- C15H10O10S
- Molecular Weight
- 382.3020
- Inchikey
- WNILMGLHADIIDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4640
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetin-3-sulphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-sulphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin-3-sulphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl hydrogen sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl hydrogen sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
695145-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
695145-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3643862
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3643862
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl hydrogen sulfate695145-26-7SCHEMBL3643862
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041677
Tcmid
18384
Pub Chem
25164913
Tcmbank
TCMBANKIN044927
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)
Mol Wt
382.3020000000001
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O
Mol Log P
1.464
In Ch Ikey
WNILMGLHADIIDH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18399.mol2
Reference
1388, 4027
Num Hdonors
5
Drug Likeness
0.417
Num Hacceptors
9
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OS(=O)(=O)O
Herb Alias Names
2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)phenyl hydrogen sulfate695145-26-7SCHEMBL3643862
Molecular Formula
C15H10O10S
Molecular Formula
C15H10O10S
Num Rotatable Bonds
3