IngredientID 19924

Gcs

C6H13NO5

Relationship Network

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Herb: 8Ingredient: 1Target: 12Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19924
Core Entity Id: 25325
Source Entity Count: 1
Preferred Name: Gcs
Name En
Pubchem Id: 441477
Smiles Canonical: C(C1C(C(C(C(O1)O)N)O)O)O
Molecular Formula: C6H13NO5
Molecular Weight: 179.1720
Inchikey: MSWZFWKMSRAUBD-QZABAPFNSA-N
Inchi: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
Isomeric Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
Cas Id: 90-77-7
Ob Score: 50.1460
Mol Logp: -3.2550
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.2880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gcs

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

GCS

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

GCS

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gcs

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gcs

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gcs

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

14257-69-3

Role

alias

Source

itcmdb_public

Preferred

Name

14257-69-3

Role

alias

Source

TCMBank

Preferred

Name

14257-69-3

Role

alias

Source

HERB_v2

Preferred

Name

2-Amino-2-deoxy-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

2-Amino-2-deoxy-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

28905-10-4 (.BETA-FORM)

Role

alias

Source

TCMBank

Preferred

Name

58L064K8RR

Role

alias

Source

HERB_v2

Preferred

Name

58L064K8RR

Role

alias

Source

itcmdb_public

Preferred

Name

6490-70-6 (.ALPHA.-FORM)

Role

alias

Source

TCMBank

Preferred

Name

90-77-7

Role

alias

Source

itcmdb_public

Preferred

Name

90-77-7

Role

alias

Source

TCMBank

Preferred

Name

90-77-7

Role

alias

Source

HERB_v2

Preferred

Name

AIDS000694

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002086

Role

alias

Source

TCMBank

Preferred

Name

C08349

Role

alias

Source

HERB_v2

Preferred

Name

C08349

Role

alias

Source

TCMBank

Preferred

Name

C08349

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28393

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28393

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:28393

Role

alias

Source

TCMBank

Preferred

Name

D-Glucose, 2-deoxy-2-Amino-

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_000261

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000261

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000261

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001311

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003879

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006447

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001306

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000970

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001311

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000261

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000477

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000519

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000443

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000565

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000756

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000831

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucosamine

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucosamine

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucosamine

Role

alias

Source

itcmdb_public

Preferred

Name

glucosamin

Role

alias

Source

HERB_v2

Preferred

Name

glucosamin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol(2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol14257-69-32-Amino-2-deoxy-beta-D-glucopyranose28905-10-4 (.BETA-FORM)58L064K8RR6490-70-6 (.ALPHA.-FORM)90-77-7AIDS000694BSPBio_002086C08349CHEBI:28393D-Glucose, 2-deoxy-2-Amino-DivK1c_000261IDI1_000261KBio1_000261KBio2_001311KBio2_003879KBio2_006447KBio3_001306KBioGR_000970KBioSS_001311NINDS_000261SPBio_000477Spectrum2_000519Spectrum3_000443Spectrum4_000565Spectrum5_000756Spectrum_000831beta-D-Glucosamineglucosamin

Cross References

Trusted external identifiers retained for this final record.

Cas

90-77-7

Herb

HBIN027405

Tcmsp

MOL011260

Sym Map

SMIT12187

Pub Chem

441477

Tcmbank

TCMBANKIN004839

Etcm Ingredient

GCS

Itcmdb Generated

ITX-INGREDIENT-9B33183E0E51

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

Mol Wt

179.172

Cas Id

90-77-7

Smiles

C(C1C(C(C(C(O1)O)N)O)O)O

Mol Log P

-3.254999999999998

Version

v1,v2

In Ch Ikey

MSWZFWKMSRAUBD-QZABAPFNSA-N

Ob Score

50.14650.1464276550.146428

Suppress

Num Hdonors

Drug Likeness

0.288

Num Hacceptors

Isomeric Smiles

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O

Molecule Weight

179.2

Canonical Smiles

C(C1C(C(C(C(O1)O)N)O)O)O

Herb Alias Names

beta-D-Glucosamine14257-69-32-Amino-2-deoxy-beta-D-glucopyranose(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol90-77-7CHEBI:2839358L064K8RRC08349glucosamin

Molecular Weight

179.080

Molecular Weight

179.17

Molecular Formula

C6H13NO5

Molecular Formula

C6H13NO5

Molecular Formula

C6H13NO5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.288