Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 7Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5108
- Core Entity Id
- 8867
- Source Entity Count
- 1
- Preferred Name
- 3-oxiranyl-7-oxabicyclo[4.1.0]heptane
- Name En
- Pubchem Id
- 7833
- Smiles Canonical
- C1CC2C(O2)CC1C3CO3
- Molecular Formula
- C8H12O2
- Molecular Weight
- 140.1820
- Inchikey
- MJNRFYZBHDTOEX-BIIVOSGPSA-N
- Inchi
- InChI=1S/C8H12O2/c1-2-4-8(7-5-9-7)6(3-1)10-8/h6-7H,1-5H2/t6-,7-,8+/m0/s1
- Isomeric Smiles
- C1CC2C(O2)CC1C3CO3
- Cas Id
- 106-87-6
- Ob Score
- 60.5550
- Mol Logp
- 0.9527
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxiranyl-7-Oxabicyclo[4.1.0]Heptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Oxiranyl-7-Oxabicyclo[4.1.0]Heptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-oxiranyl-7-oxabicyclo[4.1.0]heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxiranyl-7-oxabicyclo[4.1.0]heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxiranyl-7-oxabicyclo[4.1.0]heptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxiranyl-7-oxabicyclo[4.1.0]heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-oxabicyclo[ 4.1.0] heptane,3-oxiranyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-oxabicyclo[ 4.1.0] heptane,3-oxiranyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Vinyl-3-cyclohexene dioxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Vinyl-3-cyclohexene dioxide
Role
alias
Source
HERB_v2
Preferred
No
Name
106-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
106-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinyl-1-cyclohexene diepoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Vinyl-1-cyclohexene diepoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinyl-1-cyclohexene dioxide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinyl-1-cyclohexene dioxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Vinylcyclohexene diepoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinylcyclohexene diepoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Vinylcyclohexene dioxide
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinylcyclohexene dioxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxabicyclo[ 4.1.0] heptane, 3-oxiranyl-
Role
alias
Source
TCMBank
Preferred
No
Name
VINYLCYCLOHEXENE DIOXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl cyclohexene diepoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vinyl cyclohexene diepoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl cyclohexene dioxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-oxabicyclo[ 4.1.0] heptane,3-oxiranyl-1-Vinyl-3-cyclohexene dioxide106-87-63-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane4-Vinyl-1-cyclohexene diepoxide4-Vinyl-1-cyclohexene dioxide4-Vinylcyclohexene diepoxide4-Vinylcyclohexene dioxide7-Oxabicyclo[ 4.1.0] heptane, 3-oxiranyl-VINYLCYCLOHEXENE DIOXIDEVinyl cyclohexene diepoxideVinyl cyclohexene dioxide
Cross References
Trusted external identifiers retained for this final record.
Cas
106-87-6
Herb
HBIN009391HBIN013423
Npass
NPC224987
Tcmid
40391
Tcmsp
MOL012879
Sym Map
SMIT13605
Pub Chem
783392254905
Tcmbank
TCMBANKIN058595
Etcm Ingredient
3-oxiranyl-7-oxabicyclo[4.1.0]heptane
Itcmdb Generated
ITX-INGREDIENT-8BC5BED2B426
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H12O2/c1-2-4-8(7-5-9-7)6(3-1)10-8/h6-7H,1-5H2/t6-,7-,8+/m0/s1InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2
Mol Wt
140.182
Cas Id
106-87-6
Smiles
C1CC2C(O2)CC1C3CO3
Mol Log P
0.95271.0968
Version
v1,v2
In Ch Ikey
MJNRFYZBHDTOEX-BIIVOSGPSA-NOECTYKWYRCHAKR-UHFFFAOYSA-N
Ob Score
60.5549988260.55499960.555
Suppress
0
Num Hdonors
0
Drug Likeness
0.5070.509
Num Hacceptors
2
Isomeric Smiles
C1CC2C(O2)CC1C3CO3C1CC[C@@]2([C@H](C1)O2)[C@@H]3CO3
Molecule Weight
140.2
Canonical Smiles
C1CC2C(O2)CC1C3CO3C1CCC2(C(C1)O2)C3CO3
Molecular Weight
140.080
Molecular Weight
140.18
Molecular Formula
C8H12O2
Molecular Formula
C8H12O2
Molecular Formula
C8H12O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.509