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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2409
- Core Entity Id
- 5865
- Source Entity Count
- 1
- Preferred Name
- 2-oxabicyclo[ 2.2.2] octan-6-ol,1,3,3-trimethyl-,acetate
- Name En
- Pubchem Id
- 175002
- Smiles Canonical
- CC(=O)OC1CC2CCC1(OC2(C)C)C
- Molecular Formula
- C12H20O3
- Molecular Weight
- 212.2890
- Inchikey
- XRKZFZWIYZDOQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3
- Isomeric Smiles
- CC(=O)OC1CC2CCC1(OC2(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2857
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Oxabicyclo[ 2.2.2] octan-6-ol, 1, 3, 3-trimethyl-, acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-oxabicyclo[ 2.2.2] octan-6-ol,1,3,3-trimethyl-,acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-oxabicyclo[ 2.2.2] octan-6-ol,1,3,3-trimethyl-,acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-YL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Acetoxy-1,8-cineole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetoxy-1,8-cineole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
72257-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
72257-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 276-542-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 276-542-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3505220
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3505220
Role
alias
Source
itcmdb_public
Preferred
No
Name
exo-2-Hydroxycineole acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-2-Hydroxycineole acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Oxabicyclo[ 2.2.2] octan-6-ol, 1, 3, 3-trimethyl-, acetate(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-YL ACETATE2-Acetoxy-1,8-cineole2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetate72257-53-5EINECS 276-542-9SCHEMBL3505220exo-2-Hydroxycineole acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006272
Npass
NPC4067
Tcmid
40731
Pub Chem
175002
Tcmbank
TCMBANKIN007981
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3
Mol Wt
212.289
Smiles
CC(=O)OC1CC2CCC1(OC2(C)C)C
Mol Log P
2.2857
In Ch Ikey
XRKZFZWIYZDOQO-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.625
Num Hacceptors
3
Isomeric Smiles
CC(=O)OC1CC2CCC1(OC2(C)C)C
Canonical Smiles
CC(=O)OC1CC2CCC1(OC2(C)C)C
Herb Alias Names
72257-53-52-Acetoxy-1,8-cineole2-Oxabicyclo[2.2.2]octan-6-ol, 1,3,3-trimethyl-, acetateexo-2-Hydroxycineole acetate1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTAN-6-YL ACETATE(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) acetate2-Oxabicyclo(2.2.2)octan-6-ol, 1,3,3-trimethyl-, acetate1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-yl acetateEINECS 276-542-9SCHEMBL3505220
Molecular Weight
212.28 g/mol
Molecular Formula
C12H20O3
Molecular Formula
C12H20O3
Num Rotatable Bonds
1