Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19232
- Core Entity Id
- 24555
- Source Entity Count
- 1
- Preferred Name
- Flavaspidic acid
- Name En
- Pubchem Id
- 8237
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
- Molecular Formula
- C24H30O8
- Molecular Weight
- 446.4960
- Inchikey
- NHVQLOCTXSMKIX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2394
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavaspidic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavaspidic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
flavaspidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
114-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
114-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)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-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7HFR949XW9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7HFR949XW9
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavaspidic acid BB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavaspidic acid BB
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavaspidsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavaspidsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Glavaspidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glavaspidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 115497
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-115497
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toxifren
Role
alias
Source
HERB_v2
Preferred
No
Name
Toxifren
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114-42-12-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one7HFR949XW9Flavaspidic acid BBFlavaspidsaeureGlavaspidic acidNSC 115497NSC-115497Toxifren
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026533
Npass
NPC66252
Tcmid
309647808
Tcm Id
1906724641
Pub Chem
8237
Tcmbank
TCMBANKIN060762
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3
Mol Wt
446.4960000000002
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
Mol Log P
4.239420000000004
In Ch Ikey
NHVQLOCTXSMKIX-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.294
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
Herb Alias Names
Toxifren114-42-1Flavaspidic acid BBGlavaspidic acidFlavaspidsaeure2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneNSC 115497NSC-1154977HFR949XW9
Molecular Weight
446.5 g/mol
Molecular Formula
C24H30O8
Molecular Formula
C24H30O8
Num Rotatable Bonds
8