IngredientID 12543

Beta-sitosterol-alpha-glucoside

C35H60O6

Relationship Network

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12543
Core Entity Id: 17112
Source Entity Count: 1
Preferred Name: Beta-sitosterol-alpha-glucoside
Name En
Pubchem Id: 12309073
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[C@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Molecular Formula: C35H60O6
Molecular Weight: 576.8590
Inchikey: NPJICTMALKLTFW-KUENWNPSSA-N
Inchi: InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1
Isomeric Smiles: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Cas Id
Ob Score: 20.6319
Mol Logp: 5.8490
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 9
Drug Likeness: 0.2570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-Sitosterol-Alpha-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosterol-alpha-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol-alpha-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Sitosterol-alpha-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Sitosterol-alpha-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

川赤芍

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN CHI SHAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Veitch Peony

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

川赤芍CHUAN CHI SHAOVeitch Peony

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018297

Npass

NPC170826

Tcmid

199691997023905251132528234477

Tcmsp

MOL001770

Sym Map

SMIT01014SMIT01935

Tcm Id

10347

Pub Chem

12309073

Tcmbank

TCMBANKIN020418

Etcm Ingredient

beta-Sitosterol-alpha-glucoside

Itcmdb Generated

ITX-INGREDIENT-B4C0B8A46615ITX-INGREDIENT-CD3C64495673

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1

Mol Wt

576.8590000000002

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[C@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5

Mol Log P

5.849000000000009

Version

v1,v2

In Ch Ikey

NPJICTMALKLTFW-KUENWNPSSA-N

Ob Score

20.6319368620.632

Suppress

Tcm Name

川赤芍

Tcm Name2

CHUAN CHI SHAO

Mol2 Path

/TCM_database/2003_3d_all/7759.mol2

Reference

448

Num Hdonors

Tcm Name En

Veitch Peony

Drug Likeness

0.257

Num Hacceptors

Isomeric Smiles

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C

Molecule Weight

576.95

Canonical Smiles

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C

Molecular Weight

576.440

Molecule Formula

C35H60O6

Molecular Formula

C35H60O6

Molecular Formula

C35H60O6

Molecular Formula

C35H60O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.058

Quantitative Estimate Of Drug Likeness（Qed）

0.257