Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2497
- Core Entity Id
- 5963
- Source Entity Count
- 1
- Preferred Name
- (2s)-2-methyloxolan-3-one
- Name En
- Pubchem Id
- 7060522
- Smiles Canonical
- CC1C(=O)CCO1
- Molecular Formula
- C5H8O2
- Molecular Weight
- 100.1170
- Inchikey
- FCWYQRVIQDNGBI-BYPYZUCNSA-N
- Inchi
- InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m0/s1
- Isomeric Smiles
- C[C@@H]1C(=O)CCO1
- Cas Id
- 3188-00-9
- Ob Score
- 47.6580
- Mol Logp
- 0.3643
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-2-Methyloxolan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-Methyloxolan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-Methyloxolan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-methyloxolan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-Methyloxolan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-methyloxolan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-methyloxolan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-2-methyloxolan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-2-methyloxolan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-methyloxolan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-methyloxolan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2-methyl-3-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-methyltetrahydrofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-methyl-3-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-methyltetrahydrofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-methyldihydrofuran-3(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-methyldihydrofuran-3(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
159651-26-0
Role
alias
Source
HERB_v2
Preferred
No
Name
159651-26-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS026675640
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS026675640
Role
alias
Source
itcmdb_public
Preferred
No
Name
PS-9330
Role
alias
Source
HERB_v2
Preferred
No
Name
PS-9330
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9049879
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9049879
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03880801
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03880802
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-2-methyl-3(2h)-furanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydro-2-methyl-3(2H)-furanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-METHYLTETRAHYDROFURAN-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl tetrahydro-3-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyloxolan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyltetrahydro-3-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3(2H)-Furanone, dihydro-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3188-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-2-methyl-3-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro-2-methylfuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
coffee furanone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-Methyloxolan-3-One(2R)-2-methyl-3-tetrahydrofuranone(2R)-2-methyltetrahydrofuran-3-one(2S)-2-methyl-3-tetrahydrofuranone(2S)-2-methyltetrahydrofuran-3-one(S)-2-methyldihydrofuran-3(2H)-one159651-26-0AKOS026675640PS-9330SCHEMBL9049879ZINC03880801ZINC03880802Dihydro-2-methyl-3(2h)-furanone2-METHYLTETRAHYDROFURAN-3-ONE2-Methyl tetrahydro-3-furanone2-Methyloxolan-3-one2-Methyltetrahydro-3-furanone3(2H)-Furanone, dihydro-2-methyl-3188-00-9Dihydro-2-methyl-3-furanoneTetrahydro-2-methylfuran-3-onecoffee furanone
Cross References
Trusted external identifiers retained for this final record.
Cas
3188-00-9
Herb
HBIN006382HBIN006601HBIN023795
Npass
NPC233231
Tcmid
33428
Tcmsp
MOL008652MOL012354
Sym Map
SMIT09896SMIT13117
Pub Chem
7060522706052318522
Tcmbank
TCMBANKIN011025TCMBANKIN022750TCMBANKIN024018
Etcm Ingredient
(2S)-2-methyloxolan-3-one
Itcmdb Generated
ITX-INGREDIENT-28BFCD12F5DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m0/s1InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m1/s1
Mol Wt
100.117
Cas Id
3188-00-9
Smiles
CC1C(=O)CCO1
Mol Log P
0.3643
Version
v1,v2
In Ch Ikey
FCWYQRVIQDNGBI-BYPYZUCNSA-NFCWYQRVIQDNGBI-SCSAIBSYSA-N
Ob Score
47.65847.65845947.6584594849.91149.9114285249.911429
Suppress
0
Num Hdonors
0
Drug Likeness
0.439
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1C(=O)CCO1C[C@H]1C(=O)CCO1
Molecule Weight
100.13
Canonical Smiles
CC1C(=O)CCO1
Herb Alias Names
SCHEMBL9049879
Molecular Weight
100.050
Molecular Weight
100.12
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Molecular Formula
C5H8O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.439