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
- 1776
- Core Entity Id
- 5162
- Source Entity Count
- 1
- Preferred Name
- 2-(decan-9-one)-n-methyl-4-quinolone
- Name En
- Pubchem Id
- 101020994
- Smiles Canonical
- CC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
- Molecular Formula
- C20H27NO2
- Molecular Weight
- 313.4410
- Inchikey
- FFRDGQMIHWZDLH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H27NO2/c1-16(22)11-7-5-3-4-6-8-12-17-15-20(23)18-13-9-10-14-19(18)21(17)2/h9-10,13-15H,3-8,11-12H2,1-2H3
- Isomeric Smiles
- CC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
- Cas Id
- Ob Score
- Mol Logp
- 4.4007
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(decan-9-one)-n-methyl-4-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(decan-9-one)-n-methyl-4-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(decan-9-one)-n-methyl-4-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005514
Npass
NPC27149
Tcmid
4835
Pub Chem
101020994
Tcmbank
TCMBANKIN037548
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H27NO2/c1-16(22)11-7-5-3-4-6-8-12-17-15-20(23)18-13-9-10-14-19(18)21(17)2/h9-10,13-15H,3-8,11-12H2,1-2H3
Mol Wt
313.441
Smiles
CC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Mol Log P
4.400700000000004
In Ch Ikey
FFRDGQMIHWZDLH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/04836.mol2
Reference
3910
Num Hdonors
0
Drug Likeness
0.644
Num Hacceptors
3
Isomeric Smiles
CC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Canonical Smiles
CC(=O)CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Formula
C20H27NO2
Molecular Formula
C20H27NO2
Num Rotatable Bonds
9