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
- 7112
- Core Entity Id
- 11087
- Source Entity Count
- 1
- Preferred Name
- 5-methyl-2-octyl-3(2h)-furanone
- Name En
- Pubchem Id
- 529383
- Smiles Canonical
- CCCCCCCCC1C(=O)C=C(O1)C
- Molecular Formula
- C13H22O2
- Molecular Weight
- 210.3170
- Inchikey
- ZLLDSWALGJWTSW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCCC1C(=O)C=C(O1)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6087
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-methyl-2-octyl-3(2H)-furanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyl-2-octyl-3(2h)-furanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methyl-2-octyl-3(2h)-furanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-5-methyl-2-n-octylfuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-5-methyl-2-n-octylfuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furan-3-one, 5-methyl-2-octyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furan-3-one, 5-methyl-2-octyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
3(2H)-Furanone, 5-methyl-2-octyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3(2H)-Furanone, 5-methyl-2-octyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-octyluran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-octyluran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
57877-72-2
Role
alias
Source
HERB_v2
Preferred
No
Name
57877-72-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cepanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cepanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00336154
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00336154
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18548753
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18548753
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one2,3-Dihydro-5-methyl-2-n-octylfuran-3-one2H-Furan-3-one, 5-methyl-2-octyl3(2H)-Furanone, 5-methyl-2-octyl-5-methyl-2-octyluran-3-one57877-72-2CepanoneDTXSID00336154SCHEMBL18548753
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011795
Npass
NPC160470
Tcmid
34687
Pub Chem
529383
Tcmbank
TCMBANKIN018036
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
Mol Wt
210.317
Smiles
CCCCCCCCC1C(=O)C=C(O1)C
Mol Log P
3.608700000000002
In Ch Ikey
ZLLDSWALGJWTSW-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.6
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCC1C(=O)C=C(O1)C
Canonical Smiles
CCCCCCCCC1C(=O)C=C(O1)C
Herb Alias Names
Cepanone3(2H)-Furanone, 5-methyl-2-octyl-2H-Furan-3-one, 5-methyl-2-octyl2,3-Dihydro-5-methyl-2-n-octylfuran-3-one2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one57877-72-25-methyl-2-octyluran-3-oneSCHEMBL18548753DTXSID00336154
Molecular Weight
210.31 g/mol
Molecular Formula
C13H22O2
Molecular Formula
C13H22O2
Num Rotatable Bonds
7