IngredientID 19075

Fag

C6H13NO3

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 2Herb: 4Ingredient: 1Reference: 1Target: 13Links: 21

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19075
Core Entity Id: 24381
Source Entity Count: 1
Preferred Name: Fag
Name En
Pubchem Id: 72259
Smiles Canonical: C1CNC(C(C1O)O)CO
Molecular Formula: C6H13NO3
Molecular Weight: 147.1740
Inchikey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Inchi: InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
Isomeric Smiles: C1CN[C@@H]([C@H]([C@@H]1O)O)CO
Cas Id: 53185-12-9
Ob Score: 63.4070
Mol Logp: -1.9376
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.3480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Fag

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Fag

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Fag

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fag

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fagomine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Fagomine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fagomine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Fagomine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fagomine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-1,2-Dideoxygalactostatine

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R,4R)-2-methylolpiperidine-3,4-diol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol

Role

alias

Source

TCMBank

Preferred

Name

(2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol

Role

alias

Source

HERB_v2

Preferred

Name

1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol

Role

alias

Source

HERB_v2

Preferred

Name

1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol

Role

alias

Source

TCMBank

Preferred

Name

1M10C1P4SM

Role

alias

Source

HERB_v2

Preferred

Name

1M10C1P4SM

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-

Role

alias

Source

HERB_v2

Preferred

Name

3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-

Role

alias

Source

TCMBank

Preferred

Name

3,4-Piperidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

475630-67-2

Role

alias

Source

TCMBank

Preferred

Name

53185-12-9

Role

alias

Source

itcmdb_public

Preferred

Name

53185-12-9

Role

alias

Source

TCMBank

Preferred

Name

53185-12-9

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-001131

Role

alias

Source

TCMBank

Preferred

Name

AK450766

Role

alias

Source

TCMBank

Preferred

Name

AKOS027407919

Role

alias

Source

TCMBank

Preferred

Name

BDBM50350760

Role

alias

Source

TCMBank

Preferred

Name

C10144

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1818436

Role

alias

Source

TCMBank

Preferred

Name

D-Fagomine

Role

alias

Source

HERB_v2

Preferred

Name

D-Fagomine

Role

alias

Source

itcmdb_public

Preferred

Name

D-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-

Role

alias

Source

TCMBank

Preferred

Name

FAG

Role

alias

Source

TCMBank

Preferred

Name

FAGOMINE, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

FAGOMINE, (D)-

Role

alias

Source

HERB_v2

Preferred

Name

FAGOMINE, (D)-

Role

alias

Source

itcmdb_public

Preferred

Name

Fagomine

Role

alias

Source

TCMBank

Preferred

Name

Fagomine

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1M10C1P4SM

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1M10C1P4SM

Role

alias

Source

itcmdb_public

Preferred

Name

4-epifagomine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2R,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol

Role

alias

Source

HERB_v2

Preferred

Name

158236-23-8

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3S,4R)-

Role

alias

Source

itcmdb_public

Preferred

Name

5J2CV36N4X

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50379054

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1818438

Role

alias

Source

HERB_v2

Preferred

Name

D-4-epi-Fagomine

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL17250040

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Fagomine(+)-1,2-Dideoxygalactostatine(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol(2R,3R,4R)-2-methylolpiperidine-3,4-diol(2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol1M10C1P4SM3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-3,4-Piperidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)- (9CI)475630-67-253185-12-9AIDS-001131AK450766AKOS027407919BDBM50350760C10144CHEMBL1818436D-FagomineD-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-FAGOMINE, (+)-FAGOMINE, (D)-UNII-1M10C1P4SM4-epifagomine(2R,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol158236-23-83,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3S,4R)-5J2CV36N4XBDBM50379054CHEMBL1818438D-4-epi-FagomineSCHEMBL17250040

Cross References

Trusted external identifiers retained for this final record.

Cas

53185-12-9

Herb

HBIN026333HBIN026338HBIN010362

Npass

NPC143809NPC76726

Tcmid

7704

Tcmsp

MOL004736

Sym Map

SMIT06596SMIT15375

Tcm Id

7845

Pub Chem

7225910313212

Tcmbank

TCMBANKIN019150TCMBANKIN058637TCMBANKIN022925

Etcm Ingredient

Fagomine

Itcmdb Generated

ITX-INGREDIENT-5371D98EC289ITX-INGREDIENT-94EF1216224AITX-INGREDIENT-A558D9515D8B

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1

Mol Wt

147.174

Cas Id

53185-12-9

Smiles

C1CNC(C(C1O)O)CO

Mol Log P

-1.9376

Version

v1,v2

In Ch Ikey

YZNNBIPIQWYLDM-HSUXUTPPSA-N

Ob Score

63.40763.4074079663.407408

Suppress

Tcm Name

桑枝

Tcm Name2

SANG ZHI

Mol2 Path

/TCM_database/2007_3d_all/07705.mol2

Reference

2170, 4161

Num Hdonors

Tcm Name En

White Mulberry Branch

Drug Likeness

0.348

Num Hacceptors

Isomeric Smiles

C1CN[C@@H]([C@H]([C@@H]1O)O)CO

Molecule Weight

147.2

Canonical Smiles

C1CNC(C(C1O)O)CO

Herb Alias Names

Fagomine53185-12-9D-Fagomine(2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-UNII-1M10C1P4SM1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol1M10C1P4SMFAGOMINE, (D)-FAGOMINE, (+)-

Molecular Weight

147.090

Molecular Weight

147.17 g/mol

Molecule Formula

C6H13NO3

Molecular Formula

C6H13NO3

Molecular Formula

C6H13NO3

Molecular Formula

C6H13NO3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.037

Quantitative Estimate Of Drug Likeness（Qed）

0.348