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
- 28538
- Core Entity Id
- 34906
- Source Entity Count
- 1
- Preferred Name
- Omt
- Name En
- OMT
- Pubchem Id
- 129756
- Smiles Canonical
- CN1CCC2C(C1)CCCC2=O.CI
- Molecular Formula
- C11H20INO
- Molecular Weight
- 309.1910
- Inchikey
- GRLWEFQPKDRHFC-VTLYIQCISA-N
- Inchi
- InChI=1S/C10H17NO.CH3I/c1-11-6-5-9-8(7-11)3-2-4-10(9)12;1-2/h8-9H,2-7H2,1H3;1H3/t8-,9-;/m1./s1
- Isomeric Smiles
- CN1CC[C@@H]2[C@@H](C1)CCCC2=O.CI
- Cas Id
- Ob Score
- Mol Logp
- 2.3585
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
OMT
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Omt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Omt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,8aS)-2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,8aS)-2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
122629-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
122629-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID7076159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7076159
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20153668
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20153668
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-2-methyl-trans-5(1H)-isoquinolone methiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-2-methyl-trans-5(1H)-isoquinolone methiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Omt-isoquinolone methiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Omt-isoquinolone methiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
iodomethane
Role
alias
Source
HERB_v2
Preferred
No
Name
iodomethane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,8aS)-2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-one122629-20-3DTXCID7076159DTXSID20153668Octahydro-2-methyl-trans-5(1H)-isoquinolone methiodideOmt-isoquinolone methiodideiodomethane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038139
Tcmid
32610
Pub Chem
129756
Tcmbank
TCMBANKIN027035
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H17NO.CH3I/c1-11-6-5-9-8(7-11)3-2-4-10(9)12;1-2/h8-9H,2-7H2,1H3;1H3/t8-,9-;/m1./s1
Mol Wt
309.191
Smiles
CN1CCC2C(C1)CCCC2=O.CI
Mol Log P
2.3585
In Ch Ikey
GRLWEFQPKDRHFC-VTLYIQCISA-N
Num Hdonors
0
Drug Likeness
0.506
Num Hacceptors
2
Isomeric Smiles
CN1CC[C@@H]2[C@@H](C1)CCCC2=O.CI
Canonical Smiles
CN1CCC2C(C1)CCCC2=O.CI
Herb Alias Names
Omt-isoquinolone methiodideOctahydro-2-methyl-trans-5(1H)-isoquinolone methiodide122629-20-3DTXSID20153668DTXCID7076159(4aR,8aS)-2-methyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-5-oneiodomethane
Molecular Formula
C11H20INO
Molecular Formula
C11H20INO
Num Rotatable Bonds
0