ITCMDBv1
IngredientID 17922

Egonol glucoside

C25H28O10

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17922
Core Entity Id
23095
Source Entity Count
1
Preferred Name
Egonol glucoside
Name En
Pubchem Id
485187
Smiles Canonical
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C25H28O10
Molecular Weight
488.4890
Inchikey
RAMYDZNQLYKTGB-MXCHMSEPSA-N
Inchi
InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp
1.5862
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
8
Drug Likeness
0.3460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Egonol glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Egonol glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
egonol glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
77690-83-6
Role
alias
Source
HERB_v2
Preferred
No
Name
77690-83-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:134480
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:134480
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101136055
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101136055
Role
alias
Source
HERB_v2
Preferred
No
Name
egonol beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
egonol beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
egonol beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
egonol beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
egonol beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
egonol beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl I(2)-D-glucopyranoside77690-83-6CHEBI:134480CHEMBL470983DTXSID101136055egonol beta-D-glucopyranosideegonol beta-D-glucosideegonol beta-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024912
Npass
NPC135370
Tcmid
67168708
Pub Chem
485187
Tcmbank
TCMBANKIN041870

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1
Mol Wt
488.4890000000003
Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)CO)O)O)O
Mol Log P
1.5862
In Ch Ikey
RAMYDZNQLYKTGB-MXCHMSEPSA-N
Mol2 Path
/TCM_database/2007_3d_all/06717.mol2
Reference
2546
Num Hdonors
4
Drug Likeness
0.346
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
(2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol77690-83-6egonol beta-glucosideegonol beta-D-glucosideegonol beta-D-glucopyranosideCHEMBL470983CHEBI:134480DTXSID1011360553-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl I(2)-D-glucopyranoside
Molecular Weight
488.5 g/mol
Molecular Formula
C25H28O10
Molecular Formula
C25H28O10
Num Rotatable Bonds
8