IngredientID 12562

Beta-sitosteryl-d-glucoside-6'-palmitate

C51H90O7

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12562
Core Entity Id: 17133
Source Entity Count: 1
Preferred Name: Beta-sitosteryl-d-glucoside-6'-palmitate
Name En
Pubchem Id: 11498765
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])OC(=O )C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C5([H])[H]
Molecular Formula: C51H90O7
Molecular Weight: 815.2740
Inchikey: JCLYMCVRBRHEHI-YKQMYORFSA-N
Inchi: InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37+,39+,40?,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O
Cas Id
Ob Score
Mol Logp: 11.8812
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 24
Drug Likeness: 0.0510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-Sitosteryl-D-Glucoside-6'-Palmitate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Sitosteryl-D-Glucoside-6'-Palmitate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosteryl-d-glucoside-6'-palmitate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-sitosteryl-d-glucoside-6'-palmitate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

beta-Sitosteryl-D-glucoside-6'-palmitate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Sitosteryl-D-glucoside-6'-palmitate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

东方狗脊;鸦片

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG FANG GOU JI;YA PIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oriental Chain Fern ;Opium

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

东方狗脊;鸦片DONG FANG GOU JI;YA PIANOriental Chain Fern ;Opium

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018321

Npass

NPC263503

Tcmid

1998125278

Sym Map

SMIT22603

Pub Chem

11498765

Tcmbank

TCMBANKIN057258

Etcm Ingredient

beta-Sitosteryl-D-glucoside-6'-palmitate

Itcmdb Generated

ITX-INGREDIENT-894A561ACC4FITX-INGREDIENT-E1EF83E80C6BITX-INGREDIENT-EB74D443EB68

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37+,39+,40?,41-,42?,43?,44-,46-,47+,48-,49-,50+,51-/m1/s1

Mol Wt

815.274

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])OC(=O )C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C5([H])[H]

Mol Log P

11.88119999999998

Version

In Ch Ikey

JCLYMCVRBRHEHI-YKQMYORFSA-N

Suppress

Tcm Name

东方狗脊;鸦片

Tcm Name2

DONG FANG GOU JI;YA PIAN

Mol2 Path

/TCM_database/2003_3d_all/7764.mol2

Reference

Num Hdonors

Tcm Name En

Oriental Chain Fern ;Opium

Drug Likeness

0.051

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O

Canonical Smiles

CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O

Molecular Weight

994.890

Molecular Formula

C65H118O6

Molecular Formula

C65H118O6

Molecular Formula

C51H90O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.084

Quantitative Estimate Of Drug Likeness（Qed）

0.033