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
- 33524
- Core Entity Id
- 40453
- Source Entity Count
- 1
- Preferred Name
- Solafuranone
- Name En
- Pubchem Id
- 11107208
- Smiles Canonical
- CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- QKYZHMPSCAJJNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3
- Isomeric Smiles
- CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1876
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solafuranone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solafuranone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Solafuranone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
solafuranone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
367965-50-2
Role
alias
Source
HERB_v2
Preferred
No
Name
367965-50-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8395
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8395
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
367965-50-24-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-oneFS-8395
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044264
Npass
NPC121208
Tcmid
20027
Pub Chem
1110720811637219
Tcmbank
TCMBANKIN042299
Etcm Ingredient
Solafuranone
Itcmdb Generated
ITX-INGREDIENT-AC6A4725F223
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3
Mol Wt
232.323
Smiles
CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
Mol Log P
3.187640000000002
In Ch Ikey
QKYZHMPSCAJJNT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20043.mol2
Reference
3087
Num Hdonors
0
Drug Likeness
0.732
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
Canonical Smiles
CC1=C(C(=CC=C1)C)CC2CC(=O)OC2(C)C
Herb Alias Names
367965-50-2FS-83954-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
Molecular Weight
232.150
Molecular Weight
232.32 g/mol
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.396
Quantitative Estimate Of Drug Likeness（Qed）
0.732