IngredientID 8270

7beta-hydroxy-2alpha,5alpha,10beta,14beta-tetraacetoxytaxa-4(20),11-diene

C28H40O9

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8270
Core Entity Id: 12364
Source Entity Count: 1
Preferred Name: 7beta-hydroxy-2alpha,5alpha,10beta,14beta-tetraacetoxytaxa-4(20),11-diene
Name En
Pubchem Id: 5318354
Smiles Canonical: C=C1[C@@H](OC(C)=O)C[C@H](O)[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
Molecular Formula: C28H40O9
Molecular Weight: 520.2700
Inchikey: UCZNNEIDEURDED-FPOKQUGOSA-N
Inchi: InChI=1S/C28H40O9/c1-13-10-20(35-16(4)30)25-26(37-18(6)32)24-14(2)19(34-15(3)29)11-22(33)28(24,9)12-21(36-17(5)31)23(13)27(25,7)8/h19-22,24-26,33H,2,10-12H2,1,3-9H3/t19-,20-,21-,22-,24-,25-,26-,28+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 2.2000
Num H Donors: 1
Num H Acceptors: 9
Num Rotatable Bonds: 8
Drug Likeness
Polar Surface Area: 125.0000
Molecular Volume
Alogp

Names

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

Name

7-beta-Hydroxy-2-alpha,5-alpha,10-beta,14-beta-tetraacetoxytaxa-4(20),11-diene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7beta-Hydroxy-2alpha,5alpha,10beta,14beta-Tetraacetoxytaxa-4(20),11-diene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7beta-hydroxy-2alpha,5alpha,10beta,14beta-tetraacetoxytaxa-4(20),11-diene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7beta-hydroxy-2alpha,5alpha,10beta,14beta-tetraacetoxytaxa-4(20),11-diene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ZI SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

7-beta-Hydroxy-2-alpha,5-alpha,10-beta,14-beta-tetraacetoxytaxa-4(20),11-dieneZI SHANJapanese Yew

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013103

Tcmid

10742

Tcmbank

TCMBANKIN004687

Etcm Ingredient

7-beta-Hydroxy-2-alpha,5-alpha,10-beta,14-beta-tetraacetoxytaxa-4(20),11-diene

Itcmdb Generated

ITX-INGREDIENT-260AEBA38800ITX-INGREDIENT-54279648E56E

Attributes

Merged source attributes and domain-specific metadata.

Smiles

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

Tcm Name2

ZI SHAN

Mol2 Path

/TCM_database/2003_3d_all/4182.mol2

Reference

662

Tcm Name En

Japanese Yew

Molecular Weight

520.270

Molecular Formula

C28H40O9

Molecular Formula

C28H40O9

Molecular Formula

C28H40O9

Fda Maximum Daily Dose (Fdamdd)

0.910

Quantitative Estimate Of Drug Likeness（Qed）

0.337