ITCMDBv1
IngredientID 29616

Phenethylalcohol 8-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside

C20H30O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29616
Core Entity Id
36102
Source Entity Count
1
Preferred Name
Phenethylalcohol 8-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside
Name En
Pubchem Id
51136362
Smiles Canonical
C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C20H30O11
Molecular Weight
446.4490
Inchikey
BSSIFJHEGYUPRJ-HNCKFYPBSA-N
Inchi
InChI=1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-3.1302
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.2150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Phenethylalcohol 8-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenethylalcohol 8-o-beta-d-glucopyranosyl-(1→2)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-(2-PHENYLETHOXY)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
239795-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
239795-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735246
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182262
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182262
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385096-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385096-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenethyl sophoroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl sophoroside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-(2-PHENYLETHOXY)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside239795-38-1AKOS040735246CHEBI:182262NCGC00385096-01NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosidePhenethyl sophoroside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039459
Npass
NPC236867
Tcmid
17068
Pub Chem
51136362

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1
Mol Wt
446.4490000000001
Mol Log P
-3.130199999999995
In Ch Ikey
BSSIFJHEGYUPRJ-HNCKFYPBSA-N
Num Hdonors
7
Drug Likeness
0.215
Num Hacceptors
11
Isomeric Smiles
C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC=C(C=C1)CCOC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Phenethyl sophoroside239795-38-1(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:182262AKOS040735246NCGC00385096-012-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosideNCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-(2-PHENYLETHOXY)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Molecular Formula
C20H30O11
Num Rotatable Bonds
8