Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8928
- Core Entity Id
- 13091
- Source Entity Count
- 1
- Preferred Name
- 8-methyl-5-isopropyl-6,8-nonadiene-2-one
- Name En
- Pubchem Id
- 5319691
- Smiles Canonical
- CC(C)C(CCC(=O)C)C=CC(=C)C
- Molecular Formula
- C13H22O
- Molecular Weight
- 194.3180
- Inchikey
- PQDRXUSSKFWCFA-SOFGYWHQSA-N
- Inchi
- InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+
- Isomeric Smiles
- CC(C)C(CCC(=O)C)/C=C/C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7601
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Methyl-5-Isopropyl-6,8-Nonadiene-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8-Methyl-5-Isopropyl-6,8-Nonadiene-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Methyl-5-isopropyl-6,8-nonadiene-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-methyl-5-isopropyl-6,8-nonadiene-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-methyl-5-isopropyl-6,8-nonadiene-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-methyl-5-isopropyl-6,8-nonadiene-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(.+/-.)-Solanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(.+/-.)-Solanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-5-Isopropyl-8-methyl-6,8-nonadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6E)-5-Isopropyl-8-methyl-6,8-nonadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-Isopropyl-8-methylnona-6,8-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-Isopropyl-8-methylnona-6,8-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
54868-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
54868-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 259-381-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 259-381-9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one(.+/-.)-Solanone(6E)-5-Isopropyl-8-methyl-6,8-nonadien-2-one(6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one(E)-5-Isopropyl-8-methylnona-6,8-dien-2-one54868-48-36,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-oneEINECS 259-381-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013826
Tcmid
14530
Sym Map
SMIT16653
Pub Chem
5319691
Tcmbank
TCMBANKIN037005
Etcm Ingredient
8-Methyl-5-isopropyl-6,8-nonadiene-2-one
Itcmdb Generated
ITX-INGREDIENT-8CF105C1B29F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+
Mol Wt
194.318
Smiles
CC(C)C(CCC(=O)C)C=CC(=C)C
Mol Log P
3.760100000000003
Version
v1,v2
In Ch Ikey
PQDRXUSSKFWCFA-SOFGYWHQSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14538.mol2
Reference
1340
Num Hdonors
0
Drug Likeness
0.588
Num Hacceptors
1
Isomeric Smiles
CC(C)C(CCC(=O)C)/C=C/C(=C)C
Canonical Smiles
CC(C)C(CCC(=O)C)C=CC(=C)C
Herb Alias Names
(E)-5-Isopropyl-8-methylnona-6,8-dien-2-one54868-48-36,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-oneEINECS 259-381-9(6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one(.+/-.)-Solanone(6E)-5-Isopropyl-8-methyl-6,8-nonadien-2-one
Molecular Weight
194.170
Molecular Weight
194.31 g/mol
Molecular Formula
C13H22O
Molecular Formula
C13H22O
Molecular Formula
C13H22O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.100
Quantitative Estimate Of Drug Likeness（Qed）
0.588