IngredientID 3389
3,4-dihydroxyphenylethanol-8-o-[beta-d-apio-furanosyl(1→3)]-beta-d-glucopyranoside
C19H28O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3389
- Core Entity Id
- 6953
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydroxyphenylethanol-8-o-[beta-d-apio-furanosyl(1→3)]-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 86576206
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O
- Molecular Formula
- C19H28O12
- Molecular Weight
- 448.4210
- Inchikey
- SIFOLVNKFYMNKS-DCRIJLJKSA-N
- Inchi
- InChI=1S/C19H28O12/c20-6-12-13(24)15(31-18-16(26)19(27,7-21)8-29-18)14(25)17(30-12)28-4-3-9-1-2-10(22)11(23)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14-,15+,16+,17-,18+,19-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0783
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydroxyphenylethanol-8-O-[-beta-D-apiofuranosyl(1->3)]--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethanol-8-o-[beta-d-apio-furanosyl(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethanol-8-o-[beta-d-apio-furanosyl(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroxyphenylethanol-8-O-[-beta-D-apiofuranosyl(1->3)]--beta-D-glucopyranoside(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007417
Tcmid
6076
Pub Chem
86576206
Etcm Ingredient
3,4-Dihydroxyphenylethanol-8-O-[-beta-D-apiofuranosyl(1->3)]--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-33C6DBF356D4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O12/c20-6-12-13(24)15(31-18-16(26)19(27,7-21)8-29-18)14(25)17(30-12)28-4-3-9-1-2-10(22)11(23)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14-,15+,16+,17-,18+,19-/m1/s1
Mol Wt
448.4210000000001
Mol Log P
-3.078299999999998
In Ch Ikey
SIFOLVNKFYMNKS-DCRIJLJKSA-N
Num Hdonors
8
Drug Likeness
0.187
Num Hacceptors
12
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O
Herb Alias Names
(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
Molecular Weight
448.160
Molecular Formula
C19H28O12
Molecular Formula
C19H28O12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.187