IngredientID 30622

Prim-o-glucosylcimifugin

C22H28O11

Relationship Network

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Herb: 10Ingredient: 1Target: 4Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30622
Core Entity Id: 37220
Source Entity Count: 1
Preferred Name: Prim-o-glucosylcimifugin
Name En
Pubchem Id: 11968852
Smiles Canonical: CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C22H28O11
Molecular Weight: 468.4550
Inchikey: XIUVHOSBSDYXRG-UVTAEQIVSA-N
Inchi: InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
Isomeric Smiles: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.8075
Num H Donors: 5
Num H Acceptors: 11
Num Rotatable Bonds: 6
Drug Likeness: 0.3600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Prim-O-Glu Cosylcimi Fugin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Prim-O-Gluco Sylcimifogin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prim-O-Glucosylcimifugin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prim-O-glucosylcimifugin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prim-o-gluco sylcimifogin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Prim-o-gluco sylcimifogin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Prim-o-glucosylcimifugin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Prim-o-glucosylcimifugin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

prim-o-glucosylcimifugin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

防风

Role

TCM_name

Source

TCMBank

Preferred

Name

FANG FENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Divaricate Saposhnikovia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one

Role

alias

Source

HERB_v2

Preferred

Name

5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-

Role

alias

Source

HERB_v2

Preferred

Name

5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-

Role

alias

Source

itcmdb_public

Preferred

Name

80681-45-4

Role

alias

Source

HERB_v2

Preferred

Name

80681-45-4

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000472

Role

alias

Source

SymMap_v2

Preferred

Name

ACon1_000472

Role

alias

Source

TCMBank

Preferred

Name

BRD-A58428623-001-01-6

Role

alias

Source

SymMap_v2

Preferred

Name

BRD-A58428623-001-01-6

Role

alias

Source

TCMBank

Preferred

Name

CIMIFUGINBETA-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

CIMIFUGINBETA-D-GLUCOPYRANOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Cimicifuga glycoside

Role

alias

Source

HERB_v2

Preferred

Name

Cimicifuga glycoside

Role

alias

Source

itcmdb_public

Preferred

Name

MCULE-1156118860

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1156118860

Role

alias

Source

SymMap_v2

Preferred

Name

MEGxp0_000922

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000922

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-001-741-075

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-001-741-075

Role

alias

Source

TCMBank

Preferred

Name

NCGC00169046-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00169046-01

Role

alias

Source

SymMap_v2

Preferred

Name

NP-002658

Role

alias

Source

TCMBank

Preferred

Name

NP-002658

Role

alias

Source

SymMap_v2

Preferred

Name

NZ97LQV2BL

Role

alias

Source

itcmdb_public

Preferred

Name

NZ97LQV2BL

Role

alias

Source

HERB_v2

Preferred

Name

Prim-O-glucosylcimifugin

Role

alias

Source

itcmdb_public

Preferred

Name

prim-O-b-D-Glucosylcimifugin

Role

alias

Source

HERB_v2

Preferred

Name

prim-O-b-D-Glucosylcimifugin

Role

alias

Source

itcmdb_public

Preferred

Name

prim-O-glucosyl cimifugin

Role

alias

Source

HERB_v2

Preferred

Name

prim-o-gluco sylcimifogin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Prim-O-Glu Cosylcimi FuginPrim-O-Gluco Sylcimifogin防风FANG FENGDivaricate Saposhnikovia(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-80681-45-4ACon1_000472BRD-A58428623-001-01-6CIMIFUGINBETA-D-GLUCOPYRANOSIDECimicifuga glycosideMCULE-1156118860MEGxp0_000922MolPort-001-741-075NCGC00169046-01NP-002658NZ97LQV2BLprim-O-b-D-Glucosylcimifuginprim-O-glucosyl cimifugin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040727HBIN040728

Npass

NPC118246NPC17521

Tcmid

1784224075

Sym Map

SMIT17306SMIT18516SMIT26246

Pub Chem

1196885214034912

Tcmbank

TCMBANKIN000038TCMBANKIN057002TCMBANKIN059104

Etcm Ingredient

Prim-O-glucosylcimifugin

Itcmdb Generated

ITX-INGREDIENT-85ADEDA77488ITX-INGREDIENT-B6299026614EITX-INGREDIENT-CEE9312B4879ITX-INGREDIENT-E21A7CCBCBE9

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsBlood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1

Mol Wt

468.4550000000002

Smiles

CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])C2=C([H])C(=O)c3c(c([H])c(O[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])C4([H])[H])c4c3OC([H])([H])[H])O2)[C@]1([H ])O[H]

Mol Log P

-0.8074999999999997

Version

v1,v2v2

In Ch Ikey

XIUVHOSBSDYXRG-UVTAEQIVSA-N

Suppress

Tcm Name

防风

Tcm Name2

FANG FENG

Mol2 Path

/TCM_database/2003_3d_all/7020.mol2

Reference

Num Hdonors

Tcm Name En

Divaricate Saposhnikovia

Drug Likeness

0.36

Num Hacceptors

Isomeric Smiles

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Canonical Smiles

CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

Prim-O-glucosylcimifugin80681-45-4(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one(S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-2H-furo[3,2-g]chromen-5(3H)-one5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-CIMIFUGINBETA-D-GLUCOPYRANOSIDECimicifuga glycosideprim-O-glucosyl cimifuginNZ97LQV2BLprim-O-b-D-Glucosylcimifugin

Molecular Weight

468.160

Molecular Weight

468.4 g/mol

Molecule Formula

C22H28O11C22H28O11|C22H29O+11

Molecular Formula

C22H28O11

Molecular Formula

C22H28O11

Molecular Formula

C22H28O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.015

Quantitative Estimate Of Drug Likeness（Qed）

0.360