IngredientID 10005

Albaspidin

C25H32O8

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 5Ingredient: 1Target: 1Links: 6

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10005
Core Entity Id: 14287
Source Entity Count: 1
Preferred Name: Albaspidin
Name En
Pubchem Id: 42738
Smiles Canonical: CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
Molecular Formula: C25H32O8
Molecular Weight: 460.5230
Inchikey: LERMFXSHTYHCCM-UHFFFAOYSA-N
Inchi: InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3
Isomeric Smiles: CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
Cas Id
Ob Score: 18.2680
Mol Logp: 4.5811
Num H Donors: 4
Num H Acceptors: 8
Num Rotatable Bonds: 8
Drug Likeness: 0.3850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

ALBASPIDIN

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Albaspidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Albaspidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Albaspidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Albaspidin BB

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Albaspidin bb

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Albaspidin bb

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

albaspidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

毛贯众

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO GUAN ZHONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Champion Wood Fern

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-

Role

alias

Source

HERB_v2

Preferred

Name

2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Role

alias

Source

HERB_v2

Preferred

Name

4P3824690P

Role

alias

Source

HERB_v2

Preferred

Name

4P3824690P

Role

alias

Source

itcmdb_public

Preferred

Name

58409-52-2

Role

alias

Source

HERB_v2

Preferred

Name

58409-52-2

Role

alias

Source

itcmdb_public

Preferred

Name

644-61-1

Role

alias

Source

HERB_v2

Preferred

Name

644-61-1

Role

alias

Source

itcmdb_public

Preferred

Name

ALBASPIDIN

Role

alias

Source

itcmdb_public

Preferred

Name

ALBASPIDIN

Role

alias

Source

HERB_v2

Preferred

Name

Albaspidin BB

Role

alias

Source

HERB_v2

Preferred

Name

Albaspidin BB

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-112919

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-112919

Role

alias

Source

HERB_v2

Preferred

Name

UNII-4P3824690P

Role

alias

Source

HERB_v2

Preferred

Name

UNII-4P3824690P

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Albaspidin BB毛贯众MAO GUAN ZHONGChampion Wood Fern2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one4P3824690P58409-52-2644-61-1NSC-112919UNII-4P3824690P

Cross References

Trusted external identifiers retained for this final record.

Cas

644-61-1

Herb

HBIN015064HBIN015068

Npass

NPC160802NPC236363

Tcmid

23699851

Tcmsp

MOL002618

Sym Map

SMIT01861SMIT04829

Tcm Id

7052

Pub Chem

42738

Tcmbank

TCMBANKIN043974TCMBANKIN060764

Etcm Ingredient

ALBASPIDIN

Itcmdb Generated

ITX-INGREDIENT-8E48AFDF6333ITX-INGREDIENT-C461A46E9042

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3

Mol Wt

460.5230000000003

Smiles

CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O

Mol Log P

4.581100000000003

Version

v1,v2

In Ch Ikey

LERMFXSHTYHCCM-UHFFFAOYSA-N

Ob Score

18.26795781

Suppress

Tcm Name

毛贯众

Tcm Name2

MAO GUAN ZHONG

Mol2 Path

/TCM_database/2007_3d_all/00851.mol2

Reference

660

Num Hdonors

Tcm Name En

Champion Wood Fern

Drug Likeness

0.385

Num Hacceptors

Isomeric Smiles

CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O

Molecule Weight

460.57

Canonical Smiles

CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O

Herb Alias Names

Albaspidin BB58409-52-2644-61-1NSC-1129192-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one4P3824690P2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-UNII-4P3824690P

Molecular Weight

460.210

Molecular Weight

460.5 g/mol

Molecular Formula

C25H32O8

Molecular Formula

C25H32O8

Molecular Formula

C25H32O8

Num Rotatable Bonds

Link Ingredient Id

1861.0

Fda Maximum Daily Dose (Fdamdd)

0.090

Quantitative Estimate Of Drug Likeness（Qed）

0.502