IngredientID 7878
(6-o-(e)-p-coumaroyl)-beta-d-fructofuranosyl-(2→1)-alpha-d-glucopyranoside
C21H28O13
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7878
- Core Entity Id
- 11931
- Source Entity Count
- 1
- Preferred Name
- (6-o-(e)-p-coumaroyl)-beta-d-fructofuranosyl-(2→1)-alpha-d-glucopyranoside
- Name En
- Pubchem Id
- 11027343
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
- Molecular Formula
- C21H28O13
- Molecular Weight
- 488.4420
- Inchikey
- IXEXYOPTNNHWKF-UFRWRVHRSA-N
- Inchi
- InChI=1S/C21H28O13/c22-7-12-15(26)17(28)18(29)20(32-12)34-21(9-23)19(30)16(27)13(33-21)8-31-14(25)6-3-10-1-4-11(24)5-2-10/h1-6,12-13,15-20,22-24,26-30H,7-9H2/b6-3+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.4257
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6-O-(E)-p-Coumaroyl)--beta-D-fructofuranosyl-(2->1)--alpha-D-glucopy-ranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6-o-(e)-p-coumaroyl)-beta-d-fructofuranosyl-(2→1)-alpha-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6-o-(e)-p-coumaroyl)-beta-d-fructofuranosyl-(2→1)-alpha-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(6-O-(E)-p-Coumaroyl)--beta-D-fructofuranosyl-(2->1)--alpha-D-glucopy-ranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012671
Tcmid
4159
Pub Chem
11027343
Etcm Ingredient
(6-O-(E)-p-Coumaroyl)--beta-D-fructofuranosyl-(2->1)--alpha-D-glucopy-ranoside
Itcmdb Generated
ITX-INGREDIENT-EC896B77525A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O13/c22-7-12-15(26)17(28)18(29)20(32-12)34-21(9-23)19(30)16(27)13(33-21)8-31-14(25)6-3-10-1-4-11(24)5-2-10/h1-6,12-13,15-20,22-24,26-30H,7-9H2/b6-3+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
Mol Wt
488.4420000000001
Mol Log P
-3.425699999999998
In Ch Ikey
IXEXYOPTNNHWKF-UFRWRVHRSA-N
Num Hdonors
8
Drug Likeness
0.132
Num Hacceptors
13
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Molecular Weight
488.150
Molecular Formula
C21H28O13
Molecular Formula
C21H28O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.132