IngredientID 8259

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxo-taxa-4(20),11-diene

C24H34O8

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8259
Core Entity Id: 12352
Source Entity Count: 1
Preferred Name: 7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxo-taxa-4(20),11-diene
Name En
Pubchem Id: 5316615
Smiles Canonical: C=C1[C@H]2C[C@@H]3[C@@H](O)[C@H](O)C(C)=C(C(=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O)C3(C)C
Molecular Formula: C24H34O8
Molecular Weight: 450.2300
Inchikey: YRUYWDOPVYJNHV-CNBFPHQCSA-N
Inchi: InChI=1S/C24H34O8/c1-10-14-8-15-20(29)19(28)11(2)18(23(15,5)6)21(30)22(32-13(4)26)24(14,7)17(9-16(10)27)31-12(3)25/h14-17,19-20,22,27-29H,1,8-9H2,2-7H3/t14-,15-,16+,17+,19-,20-,22+,24+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 0.7000
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness
Polar Surface Area: 130.0000
Molecular Volume
Alogp

Names

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

Name

7beta,9alpha-Diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7beta,9alpha-Diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxo-taxa-4(20),11-diene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxo-taxa-4(20),11-diene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

AustraIia Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Name

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Role

alias

Source

HERB_v2

Preferred

Name

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

7beta,9alpha-Diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-dieneAustraIia Yew

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013093

Tcmid

308845321

Tcmbank

TCMBANKIN027795

Etcm Ingredient

7beta,9alpha-Diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Itcmdb Generated

ITX-INGREDIENT-AA032D233E46ITX-INGREDIENT-B396A9322611

Attributes

Merged source attributes and domain-specific metadata.

Smiles

C1(=O)C(=C(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@]3(C( [H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

Tcm Name

澳大利亚红豆杉

Tcm Name2

AO DA LI YA HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/2219.mol2

Reference

662

Tcm Name En

AustraIia Yew

Herb Alias Names

7beta,9alpha-diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene

Molecular Weight

450.230

Molecular Formula

C24H34O8

Molecular Formula

C24H34O8

Molecular Formula

C24H34O8

Fda Maximum Daily Dose (Fdamdd)

0.154

Quantitative Estimate Of Drug Likeness（Qed）

0.500