IngredientID 4312

(3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

C26H36O9

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Target: 4Links: 7

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4312
Core Entity Id: 7980
Source Entity Count: 1
Preferred Name: (3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one
Name En
Pubchem Id: 6326196
Smiles Canonical: C1(C([H])([H])[H])=C([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[C@]([H])(O[H])\C(\C([H])([H])O[H])=C([H])\[C@]2([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[ H])[C@@]2([H])C([H])([H])[C@]1([H])OC(C([H])([H])[H])=O
Molecular Formula: C26H36O9
Molecular Weight: 492.5650
Inchikey: LCNWHWQWDCQBSE-DNDXFYBPSA-N
Inchi: InChI=1S/C26H36O9/c1-13-8-9-20(31)18(12-27)10-22(34-16(4)29)19-11-21(33-15(3)28)14(2)23(26(19,6)7)25(24(13)32)35-17(5)30/h8,10,19-22,25,27,31H,9,11-12H2,1-7H3/b13-8+,18-10+/t19-,20-,21-,22-,25+/m0/s1
Isomeric Smiles: C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O
Cas Id
Ob Score: 7.9330
Mol Logp: 2.3428
Num H Donors: 2
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(3E,7E)-2Alpha,10Beta,13Alpha-Triacetoxy-5Alpha,20-Dihydroxy-3,8-Seco-Taxa-3,7,11-Trien-9-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3E,7E)-2Alpha,10Beta,13Alpha-Triacetoxy-5Alpha,20-Dihydroxy-3,8-Seco-Taxa-3,7,11-Trien-9-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3e,7e)-2alpha,10beta,13alpha-triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Role

alias

Source

TCMBank

Preferred

Name

[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate

Role

alias

Source

TCMBank

Preferred

Name

[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] ethanoate

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] ester

Role

alias

Source

TCMBank

Preferred

Name

acetic acid [(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-9-keto-8,12,15,15-tetramethyl-4-methylol-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] ester

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

红豆杉HONG DOU SHANChinese Yew[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate[(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] ethanoateacetic acid [(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] esteracetic acid [(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetoxy-5-hydroxy-9-keto-8,12,15,15-tetramethyl-4-methylol-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN008455

Npass

NPC296779

Tcmid

32087

Tcmsp

MOL003237

Sym Map

SMIT01016

Pub Chem

6326196

Tcmbank

TCMBANKIN040405

Etcm Ingredient

(3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one

Itcmdb Generated

ITX-INGREDIENT-3C5EDF72309A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H36O9/c1-13-8-9-20(31)18(12-27)10-22(34-16(4)29)19-11-21(33-15(3)28)14(2)23(26(19,6)7)25(24(13)32)35-17(5)30/h8,10,19-22,25,27,31H,9,11-12H2,1-7H3/b13-8+,18-10+/t19-,20-,21-,22-,25+/m0/s1

Mol Wt

492.5650000000003

Smiles

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

Mol Log P

2.342800000000001

Version

v1,v2

In Ch Ikey

LCNWHWQWDCQBSE-DNDXFYBPSA-N

Ob Score

7.9337.9333387717.933339

Suppress

Tcm Name

红豆杉

Tcm Name2

HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/8486.mol2

Reference

662

Num Hdonors

Tcm Name En

Chinese Yew

Drug Likeness

0.344

Num Hacceptors

Isomeric Smiles

C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)/CO)O

Molecule Weight

492.62

Canonical Smiles

CC1=CCC(C(=CC(C2CC(C(=C(C2(C)C)C(C1=O)OC(=O)C)C)OC(=O)C)OC(=O)C)CO)O

Molecular Weight

492.240

Molecular Weight

492.6 g/mol

Molecule Formula

C26H36O9

Molecular Formula

C26H36O9

Molecular Formula

C26H36O9

Molecular Formula

C26H36O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.047

Quantitative Estimate Of Drug Likeness（Qed）

0.344