IngredientID 6060
4-hydroxyacetophenone 4-o-(6-o-beta-d-apio-furanosyl)-beta-d-glucopyranoside
C19H26O11
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6060
- Core Entity Id
- 9919
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxyacetophenone 4-o-(6-o-beta-d-apio-furanosyl)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10646277
- Smiles Canonical
- CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
- Molecular Formula
- C19H26O11
- Molecular Weight
- 430.4060
- Inchikey
- YESNEZCTDYCURG-OTCFHACESA-N
- Inchi
- InChI=1S/C19H26O11/c1-9(21)10-2-4-11(5-3-10)29-17-15(24)14(23)13(22)12(30-17)6-27-18-16(25)19(26,7-20)8-28-18/h2-5,12-18,20,22-26H,6-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
- Isomeric Smiles
- CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4672
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-hydroxyacetophenone 4-o-(6-o-beta-d-apio-furanosyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxyacetophenone 4-o-(6-o-beta-d-apio-furanosyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010503
Npass
NPC276840
Tcmid
9749
Pub Chem
10646277
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O11/c1-9(21)10-2-4-11(5-3-10)29-17-15(24)14(23)13(22)12(30-17)6-27-18-16(25)19(26,7-20)8-28-18/h2-5,12-18,20,22-26H,6-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
Mol Wt
430.4060000000001
Mol Log P
-2.467199999999998
In Ch Ikey
YESNEZCTDYCURG-OTCFHACESA-N
Num Hdonors
6
Drug Likeness
0.253
Num Hacceptors
11
Isomeric Smiles
CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Canonical Smiles
CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Molecular Formula
C19H26O11
Num Rotatable Bonds
7