Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19201
- Core Entity Id
- 24522
- Source Entity Count
- 1
- Preferred Name
- Filixic acid
- Name En
- Pubchem Id
- 197044
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O
- Molecular Formula
- C36H44O12
- Molecular Weight
- 668.7360
- Inchikey
- FRTCWDLFHSMTNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O
- Cas Id
- 11041-32-0
- Ob Score
- 1.5371
- Mol Logp
- 6.0758
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Filixic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Filixic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Filixic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Filixic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,5-Cyclohexadien-1-one, 2,2'-((2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 2,2'-((2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3OQ8CMM2OZ
Role
alias
Source
HERB_v2
Preferred
No
Name
3OQ8CMM2OZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
4482-83-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4482-83-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyrophenone, 3',5'-bis((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyrophenone, 3',5'-bis((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 224-766-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 224-766-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Filicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Filicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Filixic acid BBB
Role
alias
Source
HERB_v2
Preferred
No
Name
Filixic acid BBB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Filixsaeure [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Filixsaeure [German]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Cyclohexadien-1-one, 2,2'-((2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one3OQ8CMM2OZ4482-83-1Butyrophenone, 3',5'-bis((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-EINECS 224-766-2FilicinFilixic acid BBBFilixsaeure [German]
Cross References
Trusted external identifiers retained for this final record.
Cas
11041-32-0
Herb
HBIN026498HBIN026496HBIN026499
Npass
NPC28183
Tcmid
309627797
Tcmsp
MOL002612MOL002622
Sym Map
SMIT04824SMIT04833
Pub Chem
197044
Tcmbank
TCMBANKIN060763
Etcm Ingredient
Filixic acid
Itcmdb Generated
ITX-INGREDIENT-3A7D8E373C8E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3
Mol Wt
668.7360000000003
Cas Id
11041-32-0
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O
Mol Log P
6.075800000000005
Version
v1
In Ch Ikey
FRTCWDLFHSMTNW-UHFFFAOYSA-N
Ob Score
1.537134961.53713496;6.705481984
Suppress
0
Num Hdonors
7
Drug Likeness
0.094
Num Hacceptors
12
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O
Molecule Weight
668.8
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O
Herb Alias Names
Filixic acid BBBFilicinFilixsaeure [German]4482-83-1EINECS 224-766-23OQ8CMM2OZ2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneButyrophenone, 3',5'-bis((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-2,5-Cyclohexadien-1-one, 2,2'-((2,4,6-trihydroxy-5-(1-oxobutyl)-1,3-phenylene)bis(methylene))bis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
Molecular Weight
668.280
Molecular Weight
668.7 g/mol
Molecular Formula
C36H44O12
Molecular Formula
C36H44O12
Molecular Formula
C36H44O12
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.203