Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33153
- Core Entity Id
- 40043
- Source Entity Count
- 1
- Preferred Name
- Sesamose
- Name En
- Pubchem Id
- 441430
- Smiles Canonical
- C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(O3)(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C24H42O21
- Molecular Weight
- 666.5790
- Inchikey
- LAOVEVDFIVNYLQ-QDQSDLQTSA-N
- Inchi
- InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
- Cas Id
- 58985-23-2
- Ob Score
- 3.2256
- Mol Logp
- -9.7472
- Num H Donors
- 14
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sesamose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sesamose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesamose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesamose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sesamose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sesamose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6S)-6-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl)methoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
58985-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
58985-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9B5G
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9B5G
Role
alias
Source
HERB_v2
Preferred
No
Name
C08248
Role
alias
Source
HERB_v2
Preferred
No
Name
C08248
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90282671
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90282671
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331577
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331577
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6S)-6-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl)methoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol58985-23-2AC1L9B5GC08248DTXCID90282671DTXSID90331577alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
58985-23-2
Herb
HBIN043805
Tcmsp
MOL009850
Sym Map
SMIT10932
Pub Chem
441430
Tcmbank
TCMBANKIN012537
Etcm Ingredient
sesamose
Itcmdb Generated
ITX-INGREDIENT-630447A81674
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
Mol Wt
666.5790000000009
Cas Id
58985-23-2
Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(O3)(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
Mol Log P
-9.7472
Version
v1,v2
In Ch Ikey
LAOVEVDFIVNYLQ-QDQSDLQTSA-N
Ob Score
3.2256183.2256184913.226
Suppress
0
Num Hdonors
14
Drug Likeness
0.097
Num Hacceptors
21
Isomeric Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
Molecule Weight
666.66
Canonical Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(O3)(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
58985-23-2DTXSID90331577C08248alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triolAC1L9B5G(2S,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6S)-6-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl)methoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triolDTXCID90282671
Molecular Weight
666.220
Molecular Weight
666.6 g/mol
Molecular Formula
C24H42O21
Molecular Formula
C24H42O21
Molecular Formula
C24H42O21
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.097