Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9147
- Core Entity Id
- 13332
- Source Entity Count
- 1
- Preferred Name
- 9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
- Name En
- Pubchem Id
- 586435
- Smiles Canonical
- CCOC12CCC3CCCCC3(C1)C(=O)O2
- Molecular Formula
- C13H20O3
- Molecular Weight
- 224.3000
- Inchikey
- CTIYRPUTFCMREZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3
- Isomeric Smiles
- CCOC12CCC3CCCCC3(C1)C(=O)O2
- Cas Id
- Ob Score
- 74.2280
- Mol Logp
- 2.6365
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Ethoxy-10-Oxatricyclo[7.2.1.0(1,6)]Dodecan-11-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-Ethoxy-10-Oxatricyclo[7.2.1.0(1,6)]Dodecan-11-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-Ethoxy-10-oxatricyclo[ 7.2.1.0(1, 6)] dodecan-11-one
Role
alias
Source
TCMBank
Preferred
No
Name
CTIYRPUTFCMREZ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTIYRPUTFCMREZ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-Ethoxy-10-oxatricyclo[ 7.2.1.0(1, 6)] dodecan-11-oneCTIYRPUTFCMREZ-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014091
Npass
NPC16315
Tcmid
40850
Tcmsp
MOL002559
Sym Map
SMIT04778
Pub Chem
586435
Tcmbank
TCMBANKIN029946
Etcm Ingredient
9-ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Itcmdb Generated
ITX-INGREDIENT-3501AC57DB74
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3
Mol Wt
224.3
Smiles
CCOC12CCC3CCCCC3(C1)C(=O)O2
Mol Log P
2.636500000000001
Version
v1,v2
In Ch Ikey
CTIYRPUTFCMREZ-UHFFFAOYSA-N
Ob Score
74.22874.22838374.22838301
Suppress
0
Num Hdonors
0
Drug Likeness
0.676
Num Hacceptors
3
Isomeric Smiles
CCOC12CCC3CCCCC3(C1)C(=O)O2
Molecule Weight
224.33
Canonical Smiles
CCOC12CCC3CCCCC3(C1)C(=O)O2
Herb Alias Names
CTIYRPUTFCMREZ-UHFFFAOYSA-N
Molecular Weight
224.140
Molecular Weight
224.3 g/mol
Molecular Formula
C13H20O3
Molecular Formula
C13H20O3
Molecular Formula
C13H20O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.137
Quantitative Estimate Of Drug Likeness（Qed）
0.676