Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22685
- Core Entity Id
- 28400
- Source Entity Count
- 1
- Preferred Name
- Isokobusone
- Name En
- Pubchem Id
- 3860435
- Smiles Canonical
- CC1(CC2C1CCC(=C)C(CCC2=O)O)C
- Molecular Formula
- C14H22O2
- Molecular Weight
- 222.3280
- Inchikey
- BSFUDCIRZBAPDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3
- Isomeric Smiles
- CC1(CC2C1CCC(=C)C(CCC2=O)O)C
- Cas Id
- Ob Score
- 39.6278
- Mol Logp
- 2.7089
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isokobusone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isokobusone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isokobusone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isokobusone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isokobusone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isokobusone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
XIANG FU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nutgrass Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,5R,9R)-5-hydroxy-11,11-dimethyl-4-methylidenebicyclo[7.2.0]undecan-8-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5R,9R)-5-hydroxy-11,11-dimethyl-4-methylidenebicyclo[7.2.0]undecan-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
24173-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
24173-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-15-nor-7(14)-caryophyllen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-15-nor-7(14)-caryophyllen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1OF35U
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1OF35U
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00397482
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00397482
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001773
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001773
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001201
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_001201
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001459
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001459
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000706
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000706
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
XIANG FUNutgrass Galingale(1S,5R,9R)-5-hydroxy-11,11-dimethyl-4-methylidenebicyclo[7.2.0]undecan-8-one24173-72-65-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one6-Hydroxy-15-nor-7(14)-caryophyllen-3-oneAC1OF35UDTXSID00397482Spectrum2_001773Spectrum3_001201Spectrum4_001459Spectrum_000706
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030834
Tcmid
11469
Tcmsp
MOL004054
Sym Map
SMIT00549
Tcm Id
3413
Pub Chem
3860435
Tcmbank
TCMBANKIN042726
Etcm Ingredient
isokobusone
Itcmdb Generated
ITX-INGREDIENT-059233BAA892
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3
Mol Wt
222.328
Mol Log P
2.708900000000001
Version
v1,v2
In Ch Ikey
BSFUDCIRZBAPDS-UHFFFAOYSA-N
Ob Score
39.62780339.6278034339.628
Suppress
0
Tcm Name2
XIANG FU
Mol2 Path
/TCM_database/2007_3d_all/11472.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Nutgrass Galingale
Drug Likeness
0.64
Num Hacceptors
2
Isomeric Smiles
CC1(CC2C1CCC(=C)C(CCC2=O)O)C
Molecule Weight
222.36
Canonical Smiles
CC1(CC2C1CCC(=C)C(CCC2=O)O)C
Herb Alias Names
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one24173-72-6DTXSID003974826-Hydroxy-15-nor-7(14)-caryophyllen-3-one5-hydroxy-10,10-dimethyl-6-methylidenebicyclo(7.2.0)undecan-2-oneSpectrum_000706Spectrum2_001773Spectrum3_001201Spectrum4_001459
Molecular Weight
222.160
Molecular Weight
222.32 g/mol
Molecule Formula
C14H22O2
Molecular Formula
C14H22O2
Molecular Formula
C14H22O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.798
Quantitative Estimate Of Drug Likeness（Qed）
0.640