IngredientID 37432

10beta-benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

C43H53NO11

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: 37432
Core Entity Id: 56233
Source Entity Count: 1
Preferred Name: 10beta-benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien
Name En
Pubchem Id: 101667559
Smiles Canonical: c1([H])c([H])c(C(=O)O[C@]2([H])C([C@](C(C([H])([H])[H])(C([H])([H])[H])O[H])(C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(N([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[ H])C([H])([H])[C@]4([H])OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)C([H])([H])[H])=C5C([H])([H])[H])c([H])c([H])c1[H]
Molecular Formula: C43H53NO11
Molecular Weight: 759.8930
Inchikey: CMACUXVMRMVDJW-DXSJGTMGSA-N
Inchi: InChI=1S/C43H53NO11/c1-24-31-22-43(41(6,7)50)23-34(51-26(3)45)25(2)37(43)38(55-40(49)30-18-14-11-15-19-30)39(53-28(5)47)42(31,8)35(52-27(4)46)21-33(24)54-36(48)20-32(44-9)29-16-12-10-13-17-29/h10-19,31-35,38-39,44,50H,1,20-23H2,2-9H3/t31-,32+,33+,34+,35+,38-,39+,42+,43+/m1/s1
Isomeric Smiles: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
Cas Id
Ob Score
Mol Logp: 5.7333
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 11
Drug Likeness: 0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

10beta-Benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10beta-Benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

10beta-benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10beta-benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

短叶红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN YE HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Pacific Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

短叶红豆杉DUAN YE HONG DOU SHANPacific Yew

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN000064

Tcmid

225825195

Pub Chem

101667559

Tcmbank

TCMBANKIN001578

Etcm Ingredient

10beta-Benzoyloxy-1beta-hydroxy-5alpha-(3'-methyl-amino-3'-phenyl)propanoxy-7beta,9alpha,13alpha-tri-acetoxy-11(15-1)-abeo-taxa-4(20),11-dien

Itcmdb Generated

ITX-INGREDIENT-0477653A5B43ITX-INGREDIENT-AAAB802AA774

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C43H53NO11/c1-24-31-22-43(41(6,7)50)23-34(51-26(3)45)25(2)37(43)38(55-40(49)30-18-14-11-15-19-30)39(53-28(5)47)42(31,8)35(52-27(4)46)21-33(24)54-36(48)20-32(44-9)29-16-12-10-13-17-29/h10-19,31-35,38-39,44,50H,1,20-23H2,2-9H3/t31-,32+,33+,34+,35+,38-,39+,42+,43+/m1/s1

Mol Wt

759.8930000000001

Smiles

c1([H])c([H])c(C(=O)O[C@]2([H])C([C@](C(C([H])([H])[H])(C([H])([H])[H])O[H])(C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(N([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3[ H])C([H])([H])[C@]4([H])OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[C@]5([H])OC(=O)C([H])([H])[H])=C5C([H])([H])[H])c([H])c([H])c1[H]

Mol Log P

5.733300000000006

In Ch Ikey

CMACUXVMRMVDJW-DXSJGTMGSA-N

Tcm Name

短叶红豆杉

Tcm Name2

DUAN YE HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/843.mol2

Reference

662

Num Hdonors

Tcm Name En

Pacific Yew

Drug Likeness

0.163

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5

Canonical Smiles

CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)OC(=O)CC(C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5

Molecular Weight

759.360

Molecular Formula

C43H53NO11

Molecular Formula

C43H53NO11

Molecular Formula

C43H53NO11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.977

Quantitative Estimate Of Drug Likeness（Qed）

0.163