Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8024
- Core Entity Id
- 12092
- Source Entity Count
- 1
- Preferred Name
- (6z,9z,12z)pentadecatrien-2-one
- Name En
- Pubchem Id
- 44576044
- Smiles Canonical
- CCC=CCC=CCC=CCCCC(=O)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- CDLUQRUBQHRFDS-YSTUJMKBSA-N
- Inchi
- InChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3/b5-4-,8-7-,11-10-
- Isomeric Smiles
- CC/C=C\C/C=C\C/C=C\CCCC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6045
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6z,9z,12z)pentadecatrien-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6z,9z,12z)pentadecatrien-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6z,9z,12z)pentadecatrien-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
139328-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
139328-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,9,12-Pentadecatrien-2-one, (Z,Z,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,9,12-Pentadecatrien-2-one, (Z,Z,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502229
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701286440
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701286440
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
139328-79-36,9,12-Pentadecatrien-2-one, (Z,Z,Z)-CHEMBL502229DTXSID701286440
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012840
Npass
NPC92863
Tcmid
16819
Pub Chem
44576044
Tcmbank
TCMBANKIN045194
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3/b5-4-,8-7-,11-10-
Mol Wt
220.3559999999999
Smiles
CCC=CCC=CCC=CCCCC(=O)C
Mol Log P
4.604500000000004
In Ch Ikey
CDLUQRUBQHRFDS-YSTUJMKBSA-N
Mol2 Path
/TCM_database/2007_3d_all/16832.mol2
Reference
1053
Num Hdonors
0
Drug Likeness
0.41
Num Hacceptors
1
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\CCCC(=O)C
Canonical Smiles
CCC=CCC=CCC=CCCCC(=O)C
Herb Alias Names
6,9,12-Pentadecatrien-2-one, (Z,Z,Z)-CHEMBL502229DTXSID701286440139328-79-3
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
9