IngredientID 39320

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydrox-y-7beta-nicotinoyl-dihydroagarofuran

C36H41NO14

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 39320
Core Entity Id: 72558
Source Entity Count: 1
Preferred Name: 1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydrox-y-7beta-nicotinoyl-dihydroagarofuran
Name En
Pubchem Id: 163026679
Smiles Canonical: CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O
Molecular Formula: C36H41NO14
Molecular Weight: 711.2500
Inchikey: XEBVXBYLWUNWIT-AUEHACIJSA-N
Inchi: InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26-,27-,28+,29-,30-,34+,35+,36+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 2.1000
Num H Donors: 1
Num H Acceptors: 15
Num Rotatable Bonds: 15
Drug Likeness
Polar Surface Area: 200.0000
Molecular Volume
Alogp

Names

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

Name

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydrox-y-7beta-nicotinoyl-dihydroagarofuran

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydrox-y-7beta-nicotinoyl-dihydroagarofuran

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

LEI GONG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Threewingnut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Role

alias

Source

itcmdb_public

Preferred

Name

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran雷公藤LEI GONG TENGCommon Threewingnut

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN002351

Tcmid

2100732006

Sym Map

SMIT17881

Tcmbank

TCMBANKIN005806

Etcm Ingredient

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Itcmdb Generated

ITX-INGREDIENT-FA00ABBACD39ITX-INGREDIENT-FE77043A71D2

Attributes

Merged source attributes and domain-specific metadata.

Smiles

c1([H])c([H])c([H])c([H])c(C(=O)O[C@@]([H])([C@](C([H])([H])OC(C([H])([H])[H])=O)([C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]2(OC3(C([H])( [H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]34[H])[C@]4([H])OC(=O)c5c([H])c([H])c([H])nc5[H])c1[H]

Tcm Name

雷公藤

Tcm Name2

LEI GONG TENG

Mol2 Path

/TCM_database/2003_3d_all/8262.mol2

Reference

758

Tcm Name En

Common Threewingnut

Herb Alias Names

1beta,2beta,5alpha,11-tetraacetoxy-8alpha-benzoyl-4alpha-hydroxy-7beta-nicotinoyl-dihydroagarofuran

Molecular Weight

711.250

Molecular Formula

C36H41NO14

Molecular Formula

C36H41NO14

Fda Maximum Daily Dose (Fdamdd)

0.023

Quantitative Estimate Of Drug Likeness（Qed）

0.294