IngredientID 36535

Vitamin b1

C12H17ClN4OS

Relationship Network

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

Click a node to open it in a new tab

Trial: 4Herb: 12Ingredient: 1Meta-analysis: 2Reference: 1Target: 8Links: 27

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36535
Core Entity Id: 43802
Source Entity Count: 1
Preferred Name: Vitamin b1
Name En
Pubchem Id: 1130
Smiles Canonical: n1c(N([H])([H])[H])c(C([H])([H])N2=C([H])SC(C([H])([H])C([H])([H])O[H])=C2C([H])([H])[H])c([H])nc1C([H])([H])[H].Cl.Cl
Molecular Formula: C12H17ClN4OS
Molecular Weight: 300.8150
Inchikey: MYVIATVLJGTBFV-UHFFFAOYSA-M
Inchi: InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
Isomeric Smiles: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]
Cas Id
Ob Score
Mol Logp: -2.3883
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.6180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Vitamin B1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vitamin B1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vitamin B1

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vitamin b1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitamin b1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

芦根;紫苏;醋柳果;胡卢巴;鸡冠子;大枣;桑叶;冬虫夏草;人参 ;枸杞子

Role

TCM_name

Source

TCMBank

Preferred

Name

LU GEN;ZI SU;CU LIU GUO;HU LU BA;JI GUAN ZI;SANG YE;DA ZAO;REN SHEN;DONG CHONG XIA CAO;GOU QI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Reed Rhizome;Common Perilla;Seabuckthorn Fruit;Aweto (Chinese Caterpillar Fungus);Common Fenugreek;Common Cockscomb Seed;White Mulberry Leaf;Chinese Date ;Ginseng ;Chinese WoIfberry Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

59-43-8

Role

alias

Source

HERB_v2

Preferred

Name

59-43-8

Role

alias

Source

itcmdb_public

Preferred

Name

Aneurine

Role

alias

Source

HERB_v2

Preferred

Name

Aneurine

Role

alias

Source

itcmdb_public

Preferred

Name

Apatate drape

Role

alias

Source

itcmdb_public

Preferred

Name

Apatate drape

Role

alias

Source

HERB_v2

Preferred

Name

Beivon

Role

alias

Source

itcmdb_public

Preferred

Name

Beivon

Role

alias

Source

HERB_v2

Preferred

Name

Bethiamin

Role

alias

Source

HERB_v2

Preferred

Name

Bethiamin

Role

alias

Source

itcmdb_public

Preferred

Name

Oryzanin

Role

alias

Source

HERB_v2

Preferred

Name

Oryzanin

Role

alias

Source

itcmdb_public

Preferred

Name

Thiamine chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Thiamine chloride

Role

alias

Source

HERB_v2

Preferred

Name

Thiamine monochloride

Role

alias

Source

itcmdb_public

Preferred

Name

Thiamine monochloride

Role

alias

Source

HERB_v2

Preferred

Name

Vitaneurin

Role

alias

Source

HERB_v2

Preferred

Name

Vitaneurin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

芦根;紫苏;醋柳果;胡卢巴;鸡冠子;大枣;桑叶;冬虫夏草;人参 ;枸杞子LU GEN;ZI SU;CU LIU GUO;HU LU BA;JI GUAN ZI;SANG YE;DA ZAO;REN SHEN;DONG CHONG XIA CAO;GOU QI ZICommon Reed Rhizome;Common Perilla;Seabuckthorn Fruit;Aweto (Chinese Caterpillar Fungus);Common Fenugreek;Common Cockscomb Seed;White Mulberry Leaf;Chinese Date ;Ginseng ;Chinese WoIfberry Fruit59-43-8AneurineApatate drapeBeivonBethiaminOryzaninThiamine chlorideThiamine monochlorideVitaneurin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048039

Npass

NPC242203

Tcmid

225382254022541

Sym Map

SMIT01658SMIT02671SMIT02672

Tcm Id

158

Pub Chem

113057451660426202

Tcmbank

TCMBANKIN053956

Drug Bank

DB00152

Etcm Ingredient

Vitamin B1

Itcmdb Generated

ITX-INGREDIENT-31DFDFBC4C12ITX-INGREDIENT-52F2AB9DCBC6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1

Mol Wt

300.8149999999999

Smiles

n1c(N([H])([H])[H])c(C([H])([H])N2=C([H])SC(C([H])([H])C([H])([H])O[H])=C2C([H])([H])[H])c([H])nc1C([H])([H])[H].Cl.Cl

Mol Log P

-2.388259999999998

Version

v1,v2

In Ch Ikey

MYVIATVLJGTBFV-UHFFFAOYSA-M

Suppress

Tcm Name

芦根;紫苏;醋柳果;胡卢巴;鸡冠子;大枣;桑叶;冬虫夏草;人参 ;枸杞子

Tcm Name2

LU GEN;ZI SU;CU LIU GUO;HU LU BA;JI GUAN ZI;SANG YE;DA ZAO;REN SHEN;DONG CHONG XIA CAO;GOU QI ZI

Mol2 Path

/TCM_database/2003_3d_all/8909.mol2

Reference

2, 661, 658, 1521, 5508

Num Hdonors

Tcm Name En

Common Reed Rhizome;Common Perilla;Seabuckthorn Fruit;Aweto (Chinese Caterpillar Fungus);Common Fenugreek;Common Cockscomb Seed;White Mulberry Leaf;Chinese Date ;Ginseng ;Chinese WoIfberry Fruit

Drug Likeness

0.618

Num Hacceptors

Isomeric Smiles

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]

Canonical Smiles

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]

Herb Alias Names

59-43-8Thiamine chlorideThiamine monochlorideAneurineVitaneurinBethiaminOryzaninBeivonApatate drape

Molecular Weight

1355.580

Molecule Formula

C12H17N4OS+|C20H40N2O8|C63H88 CoN14O14P

Molecular Formula

C63H89CoN14O14P

Molecular Formula

C12H20Cl2N4OS

Molecular Formula

C12H17ClN4OS

Num Rotatable Bonds

Link Ingredient Id

1658.0

Fda Maximum Daily Dose (Fdamdd)

0.886

Quantitative Estimate Of Drug Likeness（Qed）

0.060