IngredientID 6797

5alpha-cinnamoyloxy-7beta-hydroxy-9alpha,10beta,13alpha-tri-acetoxytaxa-4(20),11-diene

C35H44O9

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6797
Core Entity Id: 10735
Source Entity Count: 1
Preferred Name: 5alpha-cinnamoyloxy-7beta-hydroxy-9alpha,10beta,13alpha-tri-acetoxytaxa-4(20),11-diene
Name En
Pubchem Id: 5315905
Smiles Canonical: C1(=C([C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(\C([H])=C([H])/c3c([H])c([H])c([H])c([H])c3[H ])=O)C([H])([H])[C@]4([H])O[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula: C35H44O9
Molecular Weight: 608.7280
Inchikey: LDUCSLMPCQPGFK-MFTMLMGISA-N
Inchi: InChI=1S/C35H44O9/c1-19-26-16-25-17-27(41-21(3)36)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(39)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14+/t25?,26-,27+,28+,29+,32-,33+,35+/m1/s1
Isomeric Smiles: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 5.1163
Num H Donors: 1
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5alpha-(Cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5alpha-(Cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5alpha-(cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5alpha-(cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

美丽红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

MEI LI HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Maire Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5alpha-(Cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene美丽红豆杉MEI LI HONG DOU SHANMaire Yew

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011412HBIN011413

Npass

NPC89365

Tcmid

307893715

Pub Chem

5315905

Tcmbank

TCMBANKIN041557

Etcm Ingredient

5alpha-(Cinnamoyl)oxy-7beta-hydroxy-9alpha,10beta,13alpha-triacetoxytaxa-4(20),11-diene

Itcmdb Generated

ITX-INGREDIENT-B8383CA86DBD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H44O9/c1-19-26-16-25-17-27(41-21(3)36)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(39)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14+/t25?,26-,27+,28+,29+,32-,33+,35+/m1/s1

Mol Wt

608.7280000000002

Smiles

C1(=C([C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]([H])(OC(\C([H])=C([H])/c3c([H])c([H])c([H])c([H])c3[H ])=O)C([H])([H])[C@]4([H])O[H])[C@]4(C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)[C@]1([H])OC(=O)C([H])([H])[H]

Mol Log P

5.116300000000006

In Ch Ikey

LDUCSLMPCQPGFK-MFTMLMGISA-N

Tcm Name

美丽红豆杉

Tcm Name2

MEI LI HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/1442.mol2

Reference

662

Num Hdonors

Tcm Name En

Maire Yew

Drug Likeness

0.203

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C

Molecular Weight

608.300

Molecular Formula

C35H44O9

Molecular Formula

C35H44O9

Molecular Formula

C35H44O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.985

Quantitative Estimate Of Drug Likeness（Qed）

0.203