IngredientID 36933

Yadanzigan

C26H38O14

Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36933
Core Entity Id: 44249
Source Entity Count: 1
Preferred Name: Yadanzigan
Name En
Pubchem Id: 76307878
Smiles Canonical: [C@]1([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]3([H])[C@]4([C@@]([C@@](OC4([H])[H])(C([H])([H])[H])[C@@]([H])(O [H])[C@]3([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O5)[C@@]5([H])C6([H])[H])[C@]6([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C26H38O14
Molecular Weight: 574.5760
Inchikey: GLBAPTKVDVXEGQ-DCGYBIAKSA-N
Inchi: InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1
Isomeric Smiles: CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Cas Id: 76588-87-9
Ob Score: 10.2766
Mol Logp: -4.3372
Num H Donors: 9
Num H Acceptors: 14
Num Rotatable Bonds: 3
Drug Likeness: 0.1140
Polar Surface Area: 236.0000
Molecular Volume: 365.0000
Alogp: -4.0000

Names

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

Name

Yadanzigan _Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Yadanzigan

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanzigan

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yadanzigan

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanzigan _Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Yadanzigan _qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yadanzigan _qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

yadanzigan

Role

preferred

Source

TCMBank

Preferred

Yes

Name

yadanzigan

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

yadanzigan _qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

鸦胆子

Role

TCM_name

Source

TCMBank

Preferred

Name

Brucea javanica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL2228451

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2228451

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Yadanzigan _Qt鸦胆子Brucea javanicaCHEMBL22284512.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

76588-87-9

Herb

HBIN048539HBIN048540

Npass

NPC470780

Tcmsp

MOL008071MOL008072

Sym Map

SMIT09402SMIT09403

Pub Chem

76307878

Tcmbank

TCMBANKIN014804TCMBANKIN029699

Etcm Ingredient

yadanzigan

Itcmdb Generated

ITX-INGREDIENT-11E43E60817EITX-INGREDIENT-15DB5219F280

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-4

In Ch I

InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1

Mol Wt

574.5760000000005

Cas Id

76588-87-9

Smiles

[C@]1([H])(O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]3([H])[C@]4([C@@]([C@@](OC4([H])[H])(C([H])([H])[H])[C@@]([H])(O [H])[C@]3([H])O[H])(O[H])[C@@]([H])(O[H])C(=O)O5)[C@@]5([H])C6([H])[H])[C@]6([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]

37 Flag

C Count

Mol Log P

-4.33719999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

GLBAPTKVDVXEGQ-DCGYBIAKSA-N

Ob Score

10.2766129510.27661310.27719.4419579719.442

Suppress

Tcm Name

鸦胆子

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鸦胆子/structure/yadanzigan.mol2

Num Hdonors

Tcm Name En

Brucea javanica

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.114

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

Molecule Weight

412.48574.64

Num H Acceptors

Canonical Smiles

CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O

Herb Alias Names

CHEMBL2228451

Molecular Weight

574.230

Molecular Volume

365

Molecular Weight

574.57577

Molecular Formula

C26H38O14

Molecular Formula

C26H38O14C26H40O14

Molecular Formula

C26H38O14

Num Rotatable Bonds

Molecular Polar Surface Area

236

Fda Maximum Daily Dose (Fdamdd)

0.037

Quantitative Estimate Of Drug Likeness（Qed）

0.114