IngredientID 1772

2-deacetyltaxine b

C26H36O9

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: 1772
Core Entity Id: 5158
Source Entity Count: 1
Preferred Name: 2-deacetyltaxine b
Name En
Pubchem Id: 5316380
Smiles Canonical: CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)O)C)OC(=O)C
Molecular Formula: C26H36O9
Molecular Weight: 492.5650
Inchikey: JJNZROKUXHWIPI-MKSBNKCPSA-N
Inchi: InChI=1S/C26H36O9/c1-12-20(33-13(2)27)9-17-19(31)8-16-11-26(7,21(10-18(16)30)34-14(3)28)24(32)23(35-15(4)29)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1
Isomeric Smiles: CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 2.1751
Num H Donors: 2
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.3450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2-Deacetyltaxine B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-Deacetyltaxine B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-deacetyltaxine b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-deacetyltaxine b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

云南红豆杉

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN HONG DOU SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Yew

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-Deactyltaxine B

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

云南红豆杉YUN NAN HONG DOU SHANYunnan Yew2-Deactyltaxine B

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005509

Npass

NPC202100

Tcmid

304794780

Pub Chem

5316380

Tcmbank

TCMBANKIN038342TCMBANKIN026794

Etcm Ingredient

2-Deacetyltaxine B

Itcmdb Generated

ITX-INGREDIENT-03FAA9B870F3ITX-INGREDIENT-E9A964791226ITX-INGREDIENT-5BED77AA9DAC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H36O9/c1-12-20(33-13(2)27)9-17-19(31)8-16-11-26(7,21(10-18(16)30)34-14(3)28)24(32)23(35-15(4)29)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1

Mol Wt

492.5650000000003

Smiles

[C@@]1([H])(OC(=O)C([H])([H])[H])C(=O)[C@@]2(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(O[H])[C@]([H])(C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=C3C([H])([H])[H ])\[C@@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

Mol Log P

2.1751

In Ch Ikey

JJNZROKUXHWIPI-MKSBNKCPSA-N

Tcm Name

云南红豆杉

Tcm Name2

YUN NAN HONG DOU SHAN

Mol2 Path

/TCM_database/2007_3d_all/04781.mol2

Reference

662, 3958

Num Hdonors

Tcm Name En

Yunnan Yew

Drug Likeness

0.345

Num Hacceptors

Isomeric Smiles

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

Canonical Smiles

CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)O)C(CC3OC(=O)C)O)C)OC(=O)C

Molecular Weight

492.240

Molecular Formula

C26H36O9

Molecular Formula

C26H36O9

Molecular Formula

C26H36O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.964

Quantitative Estimate Of Drug Likeness（Qed）

0.346