ITCMDBv1
IngredientID 38536

1,4-dideoxy-1,4-imino-arabinitol

C5H11NO3

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Herb: 2Ingredient: 1Target: 15Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38536
Core Entity Id
65645
Source Entity Count
1
Preferred Name
1,4-dideoxy-1,4-imino-arabinitol
Name En
Pubchem Id
451991
Smiles Canonical
C1C(C(C(N1)CO)O)O
Molecular Formula
C5H11NO3
Molecular Weight
133.1470
Inchikey
OQEBIHBLFRADNM-UOWFLXDJSA-N
Inchi
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1
Isomeric Smiles
C1[C@H]([C@@H]([C@H](N1)CO)O)O
Cas Id
Ob Score
Mol Logp
-2.3277
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,4-Dideoxy-1,4-Imino-Arabinitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Dideoxy-1,4-imino-arabinitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4-Dideoxy-1,4-imino-arabinitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-dideoxy-1,4-imino-arabinitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-dideoxy-1,4-imino-arabinitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Branch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dideoxy-1,4-imino-d-arabinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dideoxy-1,4-imino-d-arabinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
100937-52-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
100937-52-8
Role
alias
Source
HERB_v2
Preferred
No
Name
259140-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
259140-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Pyrrolidinediol, 2-(hydroxymethyl-14C)-, (2R,3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Pyrrolidinediol, 2-(hydroxymethyl-14C)-, (2R,3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL80254
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL80254
Role
alias
Source
HERB_v2
Preferred
No
Name
imino-D-arabinitol
Role
alias
Source
HERB_v2
Preferred
No
Name
imino-D-arabinitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidine-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidine-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

桑枝SANG ZHIWhite Mulberry Branch(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol1,4-dideoxy-1,4-imino-d-arabinitol100937-52-8259140-24-43,4-Pyrrolidinediol, 2-(hydroxymethyl-14C)-, (2R,3R,4R)-CHEMBL80254imino-D-arabinitolrel-(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidine-3,4-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001421HBIN001422
Npass
NPC311668
Tcmid
407755474
Sym Map
SMIT15049
Pub Chem
451991
Tcmbank
TCMBANKIN006875TCMBANKIN058492
Etcm Ingredient
1,4-Dideoxy-1,4-imino-arabinitol
Itcmdb Generated
ITX-INGREDIENT-15A713BB4545ITX-INGREDIENT-3FDB871B319A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1
Mol Wt
133.147
Smiles
C1C(C(C(N1)CO)O)O
Mol Log P
-2.327699999999999
Version
v1,v2
In Ch Ikey
OQEBIHBLFRADNM-UOWFLXDJSA-N
Suppress
0
Tcm Name
桑枝
Tcm Name2
SANG ZHI
Mol2 Path
/TCM_database/2007_3d_all/05475.mol2
Reference
2170
Num Hdonors
4
Tcm Name En
White Mulberry Branch
Drug Likeness
0.324
Num Hacceptors
4
Isomeric Smiles
C1[C@H]([C@@H]([C@H](N1)CO)O)O
Canonical Smiles
C1C(C(C(N1)CO)O)O
Herb Alias Names
1,4-dideoxy-1,4-imino-d-arabinitol(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diolimino-D-arabinitol259140-24-4CHEMBL80254100937-52-83,4-Pyrrolidinediol, 2-(hydroxymethyl-14C)-, (2R,3R,4R)-(2R,3R,4R)-2-Hydroxymethyl-pyrrolidine-3,4-diolrel-(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidine-3,4-diol
Molecular Weight
133.070
Molecular Weight
133.15 g/mol
Molecule Formula
C5H11NO3
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.324