IngredientID 39947
(1's)-1'-(4-hydroxyphenyl)ethane-1',2'-diol2'-o-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside
C19H28O12
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39947
- Core Entity Id
- 78150
- Source Entity Count
- 1
- Preferred Name
- (1's)-1'-(4-hydroxyphenyl)ethane-1',2'-diol2'-o-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11004836
- Smiles Canonical
- C1C(C(C(O1)OCC2C(C(C(C(O2)OCC(C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
- Molecular Formula
- C19H28O12
- Molecular Weight
- 448.4210
- Inchikey
- BGPFCKVQHHQUIF-LTMJRFMVSA-N
- Inchi
- InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-5-11(22)9-1-3-10(21)4-2-9/h1-4,11-18,20-27H,5-8H2/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -3.2930
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1'S)-1'-(4-Hydroxyphenyl)ethane-1',2'-diol 2'-O--beta-D-Apiofuranosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1's)-1'-(4-hydroxyphenyl)ethane-1',2'-diol2'-o-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1's)-1'-(4-hydroxyphenyl)ethane-1',2'-diol2'-o-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1'S)-1'-(4-Hydroxyphenyl)ethane-1',2'-diol 2'-O--beta-D-Apiofuranosyl-(1->6)--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003180
Npass
NPC233944
Tcmid
10604
Pub Chem
11004836
Etcm Ingredient
(1'S)-1'-(4-Hydroxyphenyl)ethane-1',2'-diol 2'-O--beta-D-Apiofuranosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-299FF7EF685F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-5-11(22)9-1-3-10(21)4-2-9/h1-4,11-18,20-27H,5-8H2/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
Mol Wt
448.4210000000001
Mol Log P
-3.292999999999997
In Ch Ikey
BGPFCKVQHHQUIF-LTMJRFMVSA-N
Num Hdonors
8
Drug Likeness
0.197
Num Hacceptors
12
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H](C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OCC2C(C(C(C(O2)OCC(C3=CC=C(C=C3)O)O)O)O)O)O)(CO)O
Molecular Weight
448.160
Molecular Formula
C19H28O12
Molecular Formula
C19H28O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.197