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
- 10060
- Core Entity Id
- 14347
- Source Entity Count
- 1
- Preferred Name
- Ali diol
- Name En
- Pubchem Id
- 5287668
- Smiles Canonical
- C=NC1=NC2C(C(C(C2O1)CO)O)O
- Molecular Formula
- C8H12N2O4
- Molecular Weight
- 200.1940
- Inchikey
- YJMIXNAZGREWGZ-GKHCUFPYSA-N
- Inchi
- InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
- Isomeric Smiles
- C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8457
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ali Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ali Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ali diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ali diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ali diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB03539
Role
alias
Source
HERB_v2
Preferred
No
Name
DB03539
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL N-ACETYL ALLOSAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL N-ACETYL ALLOSAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00071980
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00071980
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD059619
Role
alias
Source
HERB_v2
Preferred
No
Name
PD059619
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27457466
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27457466
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSEDB03539METHYL N-ACETYL ALLOSAMINENS00071980PD059619Q27457466
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015128
Npass
NPC296865
Tcmid
39580
Sym Map
SMIT22246
Pub Chem
5287668
Tcmbank
TCMBANKIN026885
Itcmdb Generated
ITX-INGREDIENT-DFB4DC9084B5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
Mol Wt
200.194
Smiles
C=NC1=NC2C(C(C(C2O1)CO)O)O
Mol Log P
-1.8457
Version
v2
In Ch Ikey
YJMIXNAZGREWGZ-GKHCUFPYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.433
Num Hacceptors
6
Isomeric Smiles
C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
Canonical Smiles
C=NC1=NC2C(C(C(C2O1)CO)O)O
Herb Alias Names
METHYL N-ACETYL ALLOSAMINE2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSEDB03539(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diolPD059619NS00071980Q27457466
Molecular Formula
C8H12N2O4
Molecular Formula
C8H12N2O4
Num Rotatable Bonds
1