Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27755
- Core Entity Id
- 34032
- Source Entity Count
- 1
- Preferred Name
- N-methyltetrahydrocytisine
- Name En
- Pubchem Id
- 22215312
- Smiles Canonical
- CN1CC2CC(C1)C3CCCC(=O)N3C2
- Molecular Formula
- C12H20N2O
- Molecular Weight
- 208.3050
- Inchikey
- ONDDMIQCYQALKD-MTULOOOASA-N
- Inchi
- InChI=1S/C12H20N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h9-11H,2-8H2,1H3/t9-,10+,11?/m0/s1
- Isomeric Smiles
- CN1C[C@@H]2C[C@H](C1)C3CCCC(=O)N3C2
- Cas Id
- Ob Score
- Mol Logp
- 0.9490
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methyltetrahydrocytisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-methyltetrahydrocytisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methyltetrahydrocytisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-methyltetrahydrocytisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50443768
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50443768
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3094063
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3094063
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50443768CHEMBL3094063
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037124
Tcmid
14741
Pub Chem
22215312
Tcmbank
TCMBANKIN021892
Etcm Ingredient
N-Methyltetrahydrocytisine
Itcmdb Generated
ITX-INGREDIENT-D8BDD1A2DD61
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H20N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h9-11H,2-8H2,1H3/t9-,10+,11?/m0/s1
Mol Wt
208.3049999999999
Smiles
CN1CC2CC(C1)C3CCCC(=O)N3C2
Mol Log P
0.9490000000000001
In Ch Ikey
ONDDMIQCYQALKD-MTULOOOASA-N
Num Hdonors
0
Drug Likeness
0.592
Num Hacceptors
2
Isomeric Smiles
CN1C[C@@H]2C[C@H](C1)C3CCCC(=O)N3C2
Canonical Smiles
CN1CC2CC(C1)C3CCCC(=O)N3C2
Herb Alias Names
CHEMBL3094063BDBM50443768
Molecular Weight
208.160
Molecular Weight
208.3 g/mol
Molecular Formula
C12H20N2O
Molecular Formula
C12H20N2O
Molecular Formula
C12H20N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.788
Quantitative Estimate Of Drug Likeness（Qed）
0.592