Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9576
- Core Entity Id
- 13812
- Source Entity Count
- 1
- Preferred Name
- Acoragermacrone
- Name En
- Pubchem Id
- 14262632
- Smiles Canonical
- CC1=CCCC(=CC(=O)C(CC1)C(C)C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- RESNWHKKMVJDFA-SCGYNDOXSA-N
- Inchi
- InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-/m0/s1
- Isomeric Smiles
- C/C/1=C\CC/C(=C/C(=O)[C@@H](CC1)C(C)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 4.2943
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acoragermacrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acoragermacrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acoragermacrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acoragermacrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethyl)-, (S-(E,E))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethyl)-, (S-(E,E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
50281-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
50281-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195990
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-265191
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-265191
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-278459
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-278459
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101163585
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101163585
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanamide,n-(3-ethylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanamide,n-(3-ethylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VTN7095NH0
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VTN7095NH0
Role
alias
Source
HERB_v2
Preferred
No
Name
VTN7095NH0
Role
alias
Source
HERB_v2
Preferred
No
Name
VTN7095NH0
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethyl)-, (S-(E,E))-50281-45-3CHEBI:195990DB-265191DB-278459DTXSID101163585Hexanamide,n-(3-ethylphenyl)-UNII-VTN7095NH0VTN7095NH0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014595
Tcmid
560
Pub Chem
1426263224976912
Tcmbank
TCMBANKIN048439
Etcm Ingredient
Acoragermacrone
Itcmdb Generated
ITX-INGREDIENT-A544976903D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-/m0/s1
Mol Wt
220.356
Smiles
CC1=CCCC(=CC(=O)C(CC1)C(C)C)C
Mol Log P
4.294300000000003
In Ch Ikey
RESNWHKKMVJDFA-SCGYNDOXSA-N
Mol2 Path
/TCM_database/2007_3d_all/00560.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.602
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CC/C(=C/C(=O)[C@@H](CC1)C(C)C)/C
Canonical Smiles
CC1=CCCC(=CC(=O)C(CC1)C(C)C)C
Herb Alias Names
50281-45-3UNII-VTN7095NH0VTN7095NH02,6-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethyl)-, (S-(E,E))-Hexanamide,n-(3-ethylphenyl)-CHEBI:195990DTXSID101163585DB-265191DB-278459
Molecular Weight
220.180
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.150
Quantitative Estimate Of Drug Likeness（Qed）
0.602