IngredientID 8284

7-(beta-xylosyl)-10-deacetyltaxol

C50H57NO17

Relationship Network

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

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Herb: 2Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8284
Core Entity Id: 12379
Source Entity Count: 1
Preferred Name: 7-(beta-xylosyl)-10-deacetyltaxol
Name En
Pubchem Id: 11629387
Smiles Canonical: C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C4([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4(O[H])[C@]([ H])(OC(=O)c5c([H])c([H])c([H])c([H])c5[H])[C@@]6([H])[C@@](C([H])([H])[H])([C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(OC8([H])[H])[C@]68OC(=O) C([H])([H])[H])C(=O)[C@]1([H])O[H]
Molecular Formula: C50H57NO17
Molecular Weight: 943.9960
Inchikey: ORKLEZFXASNLFJ-PPEKLESJSA-N
Inchi: InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40?,42+,46?,48-,49+,50-/m1/s1
Isomeric Smiles: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O
Cas Id
Ob Score
Mol Logp: 1.6282
Num H Donors: 7
Num H Acceptors: 17
Num Rotatable Bonds: 11
Drug Likeness: 0.0820
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7-(beta-Xylosyl)-10-deacetyltaxol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-(beta-Xylosyl)-10-deacetyltaxol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-(beta-xylosyl)-10-deacetyltaxol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-(beta-xylosyl)-10-deacetyltaxol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

酱果紫杉

Role

TCM_name

Source

TCMBank

Preferred

Name

JIANG GUO ZI SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Name

7-(β-xylosyl)-10-deacetyltaxol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

酱果紫杉JIANG GUO ZI SHANCommon Yew7-(β-xylosyl)-10-deacetyltaxol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013120

Npass

NPC32519

Tcmid

2283132247

Pub Chem

11629387

Tcmbank

TCMBANKIN046584

Etcm Ingredient

7-(beta-Xylosyl)-10-deacetyltaxol

Itcmdb Generated

ITX-INGREDIENT-212D89128CC0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40?,42+,46?,48-,49+,50-/m1/s1

Mol Wt

943.9960000000005

Smiles

C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C4([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4(O[H])[C@]([ H])(OC(=O)c5c([H])c([H])c([H])c([H])c5[H])[C@@]6([H])[C@@](C([H])([H])[H])([C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(OC8([H])[H])[C@]68OC(=O) C([H])([H])[H])C(=O)[C@]1([H])O[H]

Mol Log P

1.628200000000002

In Ch Ikey

ORKLEZFXASNLFJ-PPEKLESJSA-N

Tcm Name

酱果紫杉

Tcm Name2

JIANG GUO ZI SHAN

Mol2 Path

/TCM_database/2003_3d_all/9030.mol2

Reference

662

Num Hdonors

Tcm Name En

Common Yew

Drug Likeness

0.082

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O

Canonical Smiles

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)O

Molecular Weight

943.360

Molecular Formula

C50H57NO17

Molecular Formula

C50H57NO17

Molecular Formula

C50H57NO17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.091