Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38728
- Core Entity Id
- 67371
- Source Entity Count
- 1
- Preferred Name
- 1,5-di-isobutyl-3,3-dimethyl[3,1,0]-cyclohexadione
- Name En
- Pubchem Id
- 5316846
- Smiles Canonical
- CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C
- Molecular Formula
- C16H26O2
- Molecular Weight
- 250.3820
- Inchikey
- KJAYCZWTDKBKOL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H26O2/c1-10(2)7-15-9-16(15,8-11(3)4)13(18)14(5,6)12(15)17/h10-11H,7-9H2,1-6H3
- Isomeric Smiles
- CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6331
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,5-Di-Isobutyl-3,3-Dimethyl[3,1,0]Cyclohexa-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-di-isobutyl-3,3-dimethyl[3,1,0]-cyclohexadione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5-di-isobutyl-3,3-dimethyl[3,1,0]-cyclohexadione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228942
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228942
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Di-Isobutyl-3,3-Dimethyl[3,1,0]Cyclohexa-Dione1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione党参DANG SHENPilose Asiabell3,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dioneCHEBI:228942
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001663
Npass
NPC320086
Tcmid
258616187
Sym Map
SMIT15141
Tcm Id
9506
Pub Chem
5316846
Tcmbank
TCMBANKIN001560
Etcm Ingredient
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione
Itcmdb Generated
ITX-INGREDIENT-28373446F628ITX-INGREDIENT-D5B01E1557CE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H26O2/c1-10(2)7-15-9-16(15,8-11(3)4)13(18)14(5,6)12(15)17/h10-11H,7-9H2,1-6H3
Mol Wt
250.3819999999999
Mol Log P
3.633100000000002
Version
v1
In Ch Ikey
KJAYCZWTDKBKOL-UHFFFAOYSA-N
Suppress
0
Tcm Name
党参
Tcm Name2
DANG SHEN
Mol2 Path
/TCM_database/2007_3d_all/06188.mol2
Reference
2
Num Hdonors
0
Tcm Name En
Pilose Asiabell
Drug Likeness
0.714
Num Hacceptors
2
Isomeric Smiles
CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C
Canonical Smiles
CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C
Herb Alias Names
1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadioneCHEBI:2289423,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione
Molecular Weight
250.190
Molecule Formula
C16H26O2
Molecular Formula
C16H26O2
Molecular Formula
C16H26O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.714