Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11670
- Core Entity Id
- 16142
- Source Entity Count
- 1
- Preferred Name
- Aspidin
- Name En
- Pubchem Id
- 120290
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O
- Molecular Formula
- C25H32O8
- Molecular Weight
- 460.5230
- Inchikey
- PLGZOIJJUOHZJA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)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(C(=C2O)C)OC)C(=O)CCC)O)O
- Cas Id
- 584-28-1
- Ob Score
- 2.4000
- Mol Logp
- 4.5424
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aspidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aspidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aspidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5-Cyclohexadien-1-one, 2-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butyryl-6-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-03749 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(1-oxobutyl)-1-cyclohexa-2,4-dienone
Role
alias
Source
TCMBank
Preferred
No
Name
584-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
584-28-1
Role
alias
Source
TCMBank
Preferred
No
Name
584-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-048751
Role
alias
Source
TCMBank
Preferred
No
Name
ASPIDIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ASPIDIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidin BB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aspidin BB
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidin BB
Role
alias
Source
TCMBank
Preferred
No
Name
Aspidin VV
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidin VV
Role
alias
Source
TCMBank
Preferred
No
Name
Aspidin VV
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2068604
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2068604
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2068604
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10672
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8458
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8458
Role
alias
Source
itcmdb_public
Preferred
No
Name
N21SD2R570
Role
alias
Source
HERB_v2
Preferred
No
Name
N21SD2R570
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N21SD2R570
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N21SD2R570
Role
alias
Source
itcmdb_public
Preferred
No
Name
aspidin
Role
alias
Source
TCMBank
Preferred
No
Name
毛贯众;毛贯仲;贯众;奥地利鳞毛蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUAN ZHONG;GUAN ZHONG;AO DI LI LIN MAO JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champion Wood Fern;Male Fern Rhizome;Broad Buckler-fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Cyclohexadien-1-one, 2-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2-Butyryl-6-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one2-butyryl-4-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-3,5-dihydroxy-6,6-dimethyl-cyclohexa-2,4-dien-1-one4-08-00-03749 (Beilstein Handbook Reference)4-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(1-oxobutyl)-1-cyclohexa-2,4-dienone584-28-1AIDS-048751ASPIDIN [MI]Aspidin BBAspidin VVBRN 2068604C10672CCRIS 8458N21SD2R570UNII-N21SD2R570毛贯众;毛贯仲;贯众;奥地利鳞毛蕨MAO GUAN ZHONG;GUAN ZHONG;AO DI LI LIN MAO JUEChampion Wood Fern;Male Fern Rhizome;Broad Buckler-fern
Cross References
Trusted external identifiers retained for this final record.
Cas
584-28-1
Herb
HBIN017146
Npass
NPC60836
Tcmid
1895
Tcmsp
MOL002621
Sym Map
SMIT04832
Tcm Id
216916562
Pub Chem
120290
Tcmbank
TCMBANKIN008788TCMBANKIN052770
Etcm Ingredient
Aspidin
Itcmdb Generated
ITX-INGREDIENT-5BEE4269D827ITX-INGREDIENT-B0ED5041C304
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3
Mol Wt
460.5230000000003
Cas Id
584-28-1
Smiles
CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O
Mol Log P
4.542420000000004
Version
v1
In Ch Ikey
PLGZOIJJUOHZJA-UHFFFAOYSA-N
Ob Score
2.42.4002915712.400292
Suppress
0
Tcm Name
毛贯众;毛贯仲;贯众;奥地利鳞毛蕨
Tcm Name2
MAO GUAN ZHONG;GUAN ZHONG;AO DI LI LIN MAO JUE
Mol2 Path
/TCM_database/2003_3d_all/697.mol2
Reference
6, 658
Num Hdonors
4
Tcm Name En
Champion Wood Fern;Male Fern Rhizome;Broad Buckler-fern
Drug Likeness
0.311
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O
Molecule Weight
460.57
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O
Herb Alias Names
Aspidin BB584-28-1Aspidin VVBRN 2068604N21SD2R5702-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneUNII-N21SD2R570CCRIS 8458ASPIDIN [MI]
Molecular Weight
460.210
Molecular Weight
460.52
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.423