IngredientID 12547

β-Sitosterol β-D-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: 12547
Core Entity Id: 17116
Source Entity Count: 1
Preferred Name: Beta-sitosterol-beta-d-glucoside
Name En: β-Sitosterol β-D-glucoside
Pubchem Id: 12309055
Smiles Canonical: C1([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([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])C2([H])[H])[C@@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]([H])(O[C@]([H])(O[C@]5([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H] )C1([H])[H]
Molecular Formula: C35H60O6
Molecular Weight: 576.8590
Inchikey: NPJICTMALKLTFW-BITMJKDVSA-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: 19.5785
Mol Logp: 5.8490
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 9
Drug Likeness: 0.2570
Polar Surface Area: 99.0000
Molecular Volume: 442.0000
Alogp: 7.0000

Names

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

Name

Beta-Sitosterol-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosterol-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-sitosterol-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

beta-sitosterol-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

牡丹皮

Role

TCM_name

Source

TCMBank

Preferred

Name

Paeonia suffruticosa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.清热凉血药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and blood-cooling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

牡丹皮Paeonia suffruticosa2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018301

Tcmid

1997125281357643832341224

Tcmsp

MOL007375

Sym Map

SMIT08823SMIT17727

Tcm Id

17880

Pub Chem

12309055

Tcmbank

TCMBANKIN033048

Itcmdb Generated

ITX-INGREDIENT-572A019A55F6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

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@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([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])C2([H])[H])[C@@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]([H])(O[C@]([H])(O[C@]5([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H] )C1([H])[H]

37 Flag

C Count

Mol Log P

5.849000000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

NPJICTMALKLTFW-BITMJKDVSA-N

Ob Score

19.5785263519.579

Suppress

Tcm Name

牡丹皮

Mol2 Path

/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/牡丹皮/structure/beta-sitosterol-beta-D-glucoside.mol2

Num Hdonors

Tcm Name En

Paeonia suffruticosa

Level1 Name

2.清热药(64-64)

Level2 Name

4.清热凉血药(6-6)

Num H Donors

Drug Likeness

0.257

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and blood-cooling medicinal

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

578.97

Num H Acceptors

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 Volume

442

Molecular Weight

579

Molecular Formula

C35H62O6

Molecular Formula

C35H60O6

Num Rotatable Bonds

Molecular Polar Surface Area