Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27396
- Core Entity Id
- 33636
- Source Entity Count
- 1
- Preferred Name
- Neokestose
- Name En
- Pubchem Id
- 102436
- Smiles Canonical
- C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
- Molecular Formula
- C18H32O16
- Molecular Weight
- 504.4380
- Inchikey
- HQFMTRMPFIZQJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2
- Isomeric Smiles
- C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -7.5698
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neokestose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neokestose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neokestose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neokestose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3688-75-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3688-75-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6G-kestotriose
Role
alias
Source
itcmdb_public
Preferred
No
Name
6G-kestotriose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175865
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175865
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00042340
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00042340
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neo-Kestose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neo-Kestose
Role
alias
Source
HERB_v2
Preferred
No
Name
O-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
O-beta-D-fructofuranosyl-(1->6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
O-beta-D-fructofuranosyl-(1->6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI
Role
alias
Source
HERB_v2
Preferred
No
Name
b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol3688-75-36G-kestotrioseCHEBI:175865NS00042340Neo-KestoseO-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranosideO-beta-D-fructofuranosyl-(1->6)-beta-D-fructofuranosyl-alpha-D-glucopyranosideb-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036671
Tcmid
15415
Pub Chem
10243614282017
Tcmbank
TCMBANKIN007281
Etcm Ingredient
Neokestose
Itcmdb Generated
ITX-INGREDIENT-025F7F2B8399
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2
Mol Wt
504.4380000000002
Smiles
C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
Mol Log P
-7.569799999999988
In Ch Ikey
HQFMTRMPFIZQJF-UHFFFAOYSA-N
Num Hdonors
11
Drug Likeness
0.139
Num Hacceptors
16
Isomeric Smiles
C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
Canonical Smiles
C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
Herb Alias Names
3688-75-36G-kestotrioseNeo-Kestose2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triolCHEBI:175865NS00042340b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CIO-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranosideO-beta-D-fructofuranosyl-(1->6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside
Molecular Weight
504.170
Molecular Weight
504.4 g/mol
Molecular Formula
C18H32O16
Molecular Formula
C18H32O16
Molecular Formula
C18H32O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.139