IngredientID 2529
(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
C12H22O11
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2529
- Core Entity Id
- 5998
- Source Entity Count
- 1
- Preferred Name
- (2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
- Name En
- Pubchem Id
- 3037558
- Smiles Canonical
- C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O
- Molecular Formula
- C12H22O11
- Molecular Weight
- 342.2970
- Inchikey
- DKXNBNKWCZZMJT-JVCRWLNRSA-N
- Inchi
- InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
- Isomeric Smiles
- C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
- Cas Id
- 63-42-3
- Ob Score
- 1.4300
- Mol Logp
- -5.5546
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyhexanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyhexanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3SY5LH9PMK
Role
alias
Source
HERB_v2
Preferred
No
Name
3SY5LH9PMK
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 4-O-b-D-galactopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 4-O-b-D-galactopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 4-O-beta-D-galactopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 4-O-beta-D-galactopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lactose, anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Lactose, anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Supertab 21an
Role
alias
Source
HERB_v2
Preferred
No
Name
Supertab 21an
Role
alias
Source
itcmdb_public
Preferred
No
Name
Supertab 22an
Role
alias
Source
HERB_v2
Preferred
No
Name
Supertab 22an
Role
alias
Source
itcmdb_public
Preferred
No
Name
Supertab 24an
Role
alias
Source
HERB_v2
Preferred
No
Name
Supertab 24an
Role
alias
Source
itcmdb_public
Preferred
No
Name
37417-41-7
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal
Role
alias
Source
TCMBank
Preferred
No
Name
4-O-.alpha.-d-Glucopyranosyl-d-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
66Y63L379N
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037643330
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 4-O-.alpha.-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Maltose 1000 microg/mL in Water
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00135877
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL617748
Role
alias
Source
HERB_v2
Preferred
No
Name
maltose anhydrous (1 ring structure)
Role
alias
Source
HERB_v2
Preferred
No
Name
s4830
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal3SY5LH9PMKD-Glucose, 4-O-b-D-galactopyranosyl-D-Glucose, 4-O-beta-D-galactopyranosyl-Lactose, anhydrousSupertab 21anSupertab 22anSupertab 24an37417-41-7(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]hexanal4-O-.alpha.-d-Glucopyranosyl-d-glucose66Y63L379NAKOS037643330D-Glucose, 4-O-.alpha.-D-glucopyranosyl-D-Maltose 1000 microg/mL in WaterMFCD00135877SCHEMBL617748maltose anhydrous (1 ring structure)s4830
Cross References
Trusted external identifiers retained for this final record.
Cas
63-42-337417-41-7
Herb
HBIN006414HBIN007763
Tcmsp
MOL009993MOL000733
Sym Map
SMIT11072SMIT03271
Pub Chem
3037558181526303614
Tcmbank
TCMBANKIN011142TCMBANKIN018918
Etcm Ingredient
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Itcmdb Generated
ITX-INGREDIENT-6400471A089A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
Mol Wt
342.297
Cas Id
63-42-3
Smiles
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O
Mol Log P
-5.554599999999994
Version
v1,v2
In Ch Ikey
DKXNBNKWCZZMJT-JVCRWLNRSA-N
Ob Score
1.431.4304541.430454341
Suppress
0
Num Hdonors
8
Drug Likeness
0.196
Num Hacceptors
11
Isomeric Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
Molecule Weight
342.34
Canonical Smiles
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O
Herb Alias Names
Lactose, anhydrousD-Glucose, 4-O-b-D-galactopyranosyl-D-Glucose, 4-O-beta-D-galactopyranosyl-3SY5LH9PMKlactose,anhydrousSupertab 21anSupertab 22anSupertab 24an(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal
Molecular Weight
342.120
Molecular Weight
342.3
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.209