Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24964
- Core Entity Id
- 30943
- Source Entity Count
- 1
- Preferred Name
- Lucidulinone
- Name En
- Pubchem Id
- 15450409
- Smiles Canonical
- CC1CC2CC(=O)C3CC2C(C1)N(C3=O)C
- Molecular Formula
- C13H19NO2
- Molecular Weight
- 221.3000
- Inchikey
- OPWFBJMCPAILTJ-XXFSISAASA-N
- Inchi
- InChI=1S/C13H19NO2/c1-7-3-8-5-12(15)10-6-9(8)11(4-7)14(2)13(10)16/h7-11H,3-6H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4684
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lucidulinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lucidulinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lucidulinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4S,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033670
Npass
NPC298498
Tcmid
13045
Pub Chem
15450409
Tcmbank
TCMBANKIN047865
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H19NO2/c1-7-3-8-5-12(15)10-6-9(8)11(4-7)14(2)13(10)16/h7-11H,3-6H2,1-2H3/t7-,8+,9-,10+,11+/m1/s1
Mol Wt
221.3
Smiles
CC1CC2CC(=O)C3CC2C(C1)N(C3=O)C
Mol Log P
1.4684
In Ch Ikey
OPWFBJMCPAILTJ-XXFSISAASA-N
Mol2 Path
/TCM_database/2007_3d_all/13051.mol2
Reference
3927
Num Hdonors
0
Drug Likeness
0.581
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3=O)C
Canonical Smiles
CC1CC2CC(=O)C3CC2C(C1)N(C3=O)C
Herb Alias Names
(1S,4S,6R,8S,9R)-3,6-dimethyl-3-azatricyclo[6.2.2.04,9]dodecane-2,11-dione
Molecular Weight
221.29 g/mol
Molecular Formula
C13H19NO2
Molecular Formula
C13H19NO2
Num Rotatable Bonds
0