Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7863
- Core Entity Id
- 11914
- Source Entity Count
- 1
- Preferred Name
- 6-o-caffeoyl-d-glucopyranose
- Name En
- Pubchem Id
- 10427456
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
- Molecular Formula
- C15H18O9
- Molecular Weight
- 342.3000
- Inchikey
- JVVFTHAOTNXPOZ-SSLCBRODSA-N
- Inchi
- InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14-,15?/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5459
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-Caffeoyl-D-Glucopyranose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-O-Caffeoyl-D-Glucopyranose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-caffeoyl-D-glucopyranose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-caffeoyl-d-glucopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-caffeoyl-d-glucopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
209797-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
209797-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-(E)-Caffeoylglucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-(E)-Caffeoylglucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15H18O9
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H18O9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3590583
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3590583
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8223
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8223
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
209797-79-56-O-(E)-CaffeoylglucopyranoseC15H18O9CHEMBL3590583FS-8223
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012649
Npass
NPC476873
Tcmid
36111
Sym Map
SMIT21889
Pub Chem
10427456
Tcmbank
TCMBANKIN015835
Itcmdb Generated
ITX-INGREDIENT-C276605D700F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14-,15?/m1/s1
Mol Wt
342.3
Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
Mol Log P
-1.545900000000001
Version
v2
In Ch Ikey
JVVFTHAOTNXPOZ-SSLCBRODSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.217
Num Hacceptors
9
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
Herb Alias Names
6-O-(E)-Caffeoylglucopyranose209797-79-5CHEMBL3590583C15H18O9FS-8223
Molecular Weight
342.3 g/mol
Molecular Formula
C15H18O9
Molecular Formula
C15H18O9
Num Rotatable Bonds
4