ITCMDBv1
IngredientID 33362

Simplexoside

C26H30O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33362
Core Entity Id
40275
Source Entity Count
1
Preferred Name
Simplexoside
Name En
Pubchem Id
443020
Smiles Canonical
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Molecular Formula
C26H30O11
Molecular Weight
518.5150
Inchikey
USVLFVSHBLNSOC-WMYFGKAISA-N
Inchi
InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.6778
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.4280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Simplexoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Simplexoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
simplexoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
74061-78-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74061-78-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DVN
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DVN
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10885
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9149
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9149
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2442734
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2442734
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70332042
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70332042
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108290
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108290
Role
alias
Source
HERB_v2
Preferred
No
Name
单爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Simple Rostellularia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol74061-78-2AC1L9DVNC10885CHEBI:9149CHEMBL2442734DTXSID70332042Q27108290单爵床DAN JUE CHUANGSimple Rostellularia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044050
Tcmid
19887
Pub Chem
443020
Tcmbank
TCMBANKIN034110TCMBANKIN053318
Itcmdb Generated
ITX-INGREDIENT-701F59DB8AB2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1
Mol Wt
518.5150000000002
Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
0.6777999999999995
In Ch Ikey
USVLFVSHBLNSOC-WMYFGKAISA-N
Tcm Name
单爵床
Tcm Name2
DAN JUE CHUANG
Mol2 Path
/TCM_database/2003_3d_all/7726.mol2
Reference
658
Num Hdonors
4
Tcm Name En
Simple Rostellularia
Drug Likeness
0.428
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
74061-78-2CHEBI:9149(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolC10885AC1L9DVNCHEMBL2442734DTXSID70332042Q27108290
Molecular Weight
518.5 g/mol
Molecular Formula
C26H30O11
Molecular Formula
C26H30O11
Num Rotatable Bonds
6