IngredientID 1576

2alpha-deacetyl-5alpha-decinnamoyltaxagifine

C26H36O11

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1576
Core Entity Id: 4941
Source Entity Count: 1
Preferred Name: 2alpha-deacetyl-5alpha-decinnamoyltaxagifine
Name En
Pubchem Id: 6325026
Smiles Canonical: [C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])[C@@]3([H])[C@]4(C([H])([H])[H])[C@]([H])([C@](OC4([H])[H])(C([H])([H])[H])C(=O)C3([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(C([H])([H])[H])= O)C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]
Molecular Formula: C26H36O11
Molecular Weight: 524.5630
Inchikey: HOVZKJLKUYBNDD-FODPPHSWSA-N
Inchi: InChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23?,24+,25+,26-/m0/s1
Isomeric Smiles: CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]3([C@]4(C(=O)C[C@@H]([C@H]2O)C3(CO4)C)C)O)OC(=O)C)OC(=O)C)C)O
Cas Id
Ob Score
Mol Logp: 0.2146
Num H Donors: 3
Num H Acceptors: 11
Num Rotatable Bonds: 3
Drug Likeness: 0.2620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2alpha-Deacetyl-5alpha-decinnamoyltaxagifine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2alpha-Deacetyl-5alpha-decinnamoyltaxagifine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2alpha-deacetyl-5alpha-decinnamoyltaxagifine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2alpha-deacetyl-5alpha-decinnamoyltaxagifine

Role

preferred

Source

itcmdb_public

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

2α-deacetyl-5α-decinnamoyltaxagifine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

红豆杉HONG DOU SHANChinese Yew2α-deacetyl-5α-decinnamoyltaxagifine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005280

Npass

NPC227086

Tcmid

260294735

Pub Chem

6325026

Tcmbank

TCMBANKIN048586

Etcm Ingredient

2alpha-Deacetyl-5alpha-decinnamoyltaxagifine

Itcmdb Generated

ITX-INGREDIENT-8DD7386B5BBC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23?,24+,25+,26-/m0/s1

Mol Wt

524.5630000000003

Smiles

[C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(O[H])[C@@]3([H])[C@]4(C([H])([H])[H])[C@]([H])([C@](OC4([H])[H])(C([H])([H])[H])C(=O)C3([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(C([H])([H])[H])= O)C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

Mol Log P

0.2146000000000002

In Ch Ikey

HOVZKJLKUYBNDD-FODPPHSWSA-N

Tcm Name

红豆杉

Tcm Name2

HONG DOU SHAN

Mol2 Path

/TCM_database/2003_3d_all/1967.mol2

Reference

662

Num Hdonors

Tcm Name En

Chinese Yew

Drug Likeness

0.262

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@]3([C@]4(C(=O)C[C@@H]([C@H]2O)C3(CO4)C)C)O)OC(=O)C)OC(=O)C)C)O

Canonical Smiles

CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2O)C)C)O)OC(=O)C)OC(=O)C)C)O

Molecular Weight

508.230

Molecular Formula

C26H36O10

Molecular Formula

C26H36O10

Molecular Formula

C26H36O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.957

Quantitative Estimate Of Drug Likeness（Qed）

0.323