Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14173
- Core Entity Id
- 18921
- Source Entity Count
- 1
- Preferred Name
- Charminarone
- Name En
- Pubchem Id
- 11346474
- Smiles Canonical
- CC1=C(C(OC1=O)C2(C(=O)CCC2=O)C)CCC(=O)C
- Molecular Formula
- C15H18O5
- Molecular Weight
- 278.3040
- Inchikey
- SVVVVWVABLFOES-CYBMUJFWSA-N
- Inchi
- InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(19)20-13(10)15(3)11(17)6-7-12(15)18/h13H,4-7H2,1-3H3/t13-/m1/s1
- Isomeric Smiles
- CC1=C([C@@H](OC1=O)C2(C(=O)CCC2=O)C)CCC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5358
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Charminarone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Charminarone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Charminarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Charminarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
银胶菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN JIAO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pathenium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-methyl-2-((2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl)cyclopentane-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-2-[(2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl]cyclopentane-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
603106-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
603106-04-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
银胶菊YIN JIAO JUCommon Pathenium2-methyl-2-((2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl)cyclopentane-1,3-dione2-methyl-2-[(2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl]cyclopentane-1,3-dione603106-04-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020233
Npass
NPC257200
Tcmid
3482
Pub Chem
11346474
Tcmbank
TCMBANKIN045875
Etcm Ingredient
Charminarone
Itcmdb Generated
ITX-INGREDIENT-9341EB5B6258
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(19)20-13(10)15(3)11(17)6-7-12(15)18/h13H,4-7H2,1-3H3/t13-/m1/s1
Mol Wt
278.304
Mol Log P
1.5358
In Ch Ikey
SVVVVWVABLFOES-CYBMUJFWSA-N
Tcm Name
银胶菊
Tcm Name2
YIN JIAO JU
Mol2 Path
/TCM_database/2007_3d_all/03482.mol2
Reference
3377
Num Hdonors
0
Tcm Name En
Common Pathenium
Drug Likeness
0.575
Num Hacceptors
5
Isomeric Smiles
CC1=C([C@@H](OC1=O)C2(C(=O)CCC2=O)C)CCC(=O)C
Canonical Smiles
CC1=C(C(OC1=O)C2(C(=O)CCC2=O)C)CCC(=O)C
Herb Alias Names
2-methyl-2-[(2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl]cyclopentane-1,3-dione2-methyl-2-((2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl)cyclopentane-1,3-dione603106-04-3
Molecular Weight
278.120
Molecular Weight
278.3 g/mol
Molecular Formula
C15H18O5
Molecular Formula
C15H18O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.851