Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27792
- Core Entity Id
- 34074
- Source Entity Count
- 1
- Preferred Name
- Nobilonine
- Name En
- Pubchem Id
- 5320179
- Smiles Canonical
- CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C
- Molecular Formula
- C17H27NO3
- Molecular Weight
- 293.4070
- Inchikey
- MAEQVSBPCIMMJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3
- Isomeric Smiles
- CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9770
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nobilonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nobilonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nobilonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nobilonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nobilonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229183
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229183
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dioneCHEBI:229183
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037178
Npass
NPC99816
Tcmid
15631
Sym Map
SMIT25736
Tcm Id
2259
Pub Chem
5320179
Tcmbank
TCMBANKIN015550
Etcm Ingredient
Nobilonine
Itcmdb Generated
ITX-INGREDIENT-3A84D6160507ITX-INGREDIENT-7C9FDB5CD77F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3
Mol Wt
293.407
Smiles
CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C
Mol Log P
1.977
Version
v2
In Ch Ikey
MAEQVSBPCIMMJF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.747
Num Hacceptors
4
Isomeric Smiles
CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C
Canonical Smiles
CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C
Herb Alias Names
CHEBI:2291835-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
Molecular Weight
293.200
Molecular Weight
0
Molecular Formula
C17H27NO3
Molecular Formula
C17H27NO3
Molecular Formula
C17H27NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.174
Quantitative Estimate Of Drug Likeness（Qed）
0.747