IngredientID 7877
(6-o-(e)-p-coumaroyl)-beta-d?fructofuranosyl-(2→1)-(6-o-(e)-p-coumaroyl)-alpha-d-gluco-pyranoside
C30H34O15
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
- 7877
- Core Entity Id
- 11930
- Source Entity Count
- 1
- Preferred Name
- (6-o-(e)-p-coumaroyl)-beta-d?fructofuranosyl-(2→1)-(6-o-(e)-p-coumaroyl)-alpha-d-gluco-pyranoside
- Name En
- Pubchem Id
- 11093420
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)CO)O)O)O)O
- Molecular Formula
- C30H34O15
- Molecular Weight
- 634.5870
- Inchikey
- NDQIWTGUNANCHF-JSCCKXNGSA-N
- Inchi
- InChI=1S/C30H34O15/c31-15-30(28(40)25(37)21(44-30)14-42-23(35)12-6-17-3-9-19(33)10-4-17)45-29-27(39)26(38)24(36)20(43-29)13-41-22(34)11-5-16-1-7-18(32)8-2-16/h1-12,20-21,24-29,31-33,36-40H,13-15H2/b11-5+,12-6+/t20-,21-,24-,25-,26+,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4558
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1040
- 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)-(6-O-(E)-p-coumaroyl)--alpha-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6-o-(e)-p-coumaroyl)-beta-d?fructofuranosyl-(2→1)-(6-o-(e)-p-coumaroyl)-alpha-d-gluco-pyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6-o-(e)-p-coumaroyl)-beta-d?fructofuranosyl-(2→1)-(6-o-(e)-p-coumaroyl)-alpha-d-gluco-pyranoside
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)-(6-O-(E)-p-coumaroyl)--alpha-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012670
Tcmid
4158
Pub Chem
11093420
Etcm Ingredient
(6-O-(E)-p-Coumaroyl)--beta-D-fructofuranosyl-(2->1)-(6-O-(E)-p-coumaroyl)--alpha-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-BD79ACDF179E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34O15/c31-15-30(28(40)25(37)21(44-30)14-42-23(35)12-6-17-3-9-19(33)10-4-17)45-29-27(39)26(38)24(36)20(43-29)13-41-22(34)11-5-16-1-7-18(32)8-2-16/h1-12,20-21,24-29,31-33,36-40H,13-15H2/b11-5+,12-6+/t20-,21-,24-,25-,26+,27-,28+,29-,30+/m1/s1
Mol Wt
634.5870000000006
Mol Log P
-1.4558
In Ch Ikey
NDQIWTGUNANCHF-JSCCKXNGSA-N
Num Hdonors
8
Drug Likeness
0.104
Num Hacceptors
15
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)CO)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)CO)O)O)O)O
Molecular Weight
634.190
Molecular Formula
C30H34O15
Molecular Formula
C30H34O15
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.104